Annomontine
PubChem CID: 5257090
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| Compound Synonyms | Annomontine, 82504-00-5, 4-(9H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-amine, CHEBI:65409, 4-(9H-beta-carbolin-1-yl)pyrimidin-2-amine, 2-Pyrimidinamine, 4-(9H-pyrido(3,4-b)indol-1-yl)-, CHEMBL501413, SCHEMBL2994062, DTXSID401240801, 1-(2-amino-4-pyrimidinyl)-b-carboline, 4-(9H-Pyrido[3,4-b]indol-1-yl)-2-pyrimidinamine, Q27133852, InChI=1/C15H11N5/c16-15-18-8-6-12(20-15)14-13-10(5-7-17-14)9-3-1-2-4-11(9)19-13/h1-8,19H,(H2,16,18,20 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCCC3C4CCCCC4CC23)CC1 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | Ncncccn6)cncccc6[nH]cc5cccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCNC1C1CCNCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 349.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(9H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-amine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H11N5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1c(-c3ccncn3)nccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUDMZJRPDRCJEB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0 |
| Logs | -3.143 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.738 |
| Synonyms | annomontine |
| Esol Class | Soluble |
| Functional Groups | cN, c[nH]c, cnc |
| Compound Name | Annomontine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 261.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.101 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 261.279 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.0436856 |
| Inchi | InChI=1S/C15H11N5/c16-15-18-8-6-12(20-15)14-13-10(5-7-17-14)9-3-1-2-4-11(9)19-13/h1-8,19H,(H2,16,18,20) |
| Smiles | C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=NC(=NC=C4)N |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Reference:ISBN:9788185042138