9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one

C21H21N7O2 — CID 141359603

IUPAC9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one
SMILESCOc1ccc(Nc2ncc3c(n2)n(-c2cccc(N)c2)c(=O)n3CC2CC2)cn1
InChIInChI=1S/C21H21N7O2/c1-30-18-8-7-15(10-23-18)25-20-24-11-17-19(26-20)28(16-4-2-3-14(22)9-16)21(29)27(17)12-13-5-6-13/h2-4,7-11,13H,5-6,12,22H2,1H3,(H,24,25,26)
InChIKeyYKQKTMNDDLFQHY-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.72
Rot. Bonds6

About 9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one

9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one (PubChem CID 141359603) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one.

Molecular Properties

Compound Name9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one
PubChem CID141359603
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one
SMILESCOc1ccc(Nc2ncc3c(n2)n(-c2cccc(N)c2)c(=O)n3CC2CC2)cn1
InChIInChI=1S/C21H21N7O2/c1-30-18-8-7-15(10-23-18)25-20-24-11-17-19(26-20)28(16-4-2-3-14(22)9-16)21(29)27(17)12-13-5-6-13/h2-4,7-11,13H,5-6,12,22H2,1H3,(H,24,25,26)
InChIKeyYKQKTMNDDLFQHY-UHFFFAOYSA-N
XLogP2.72
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one
CID 89372238
6-bromo-1-[(4-methoxycyclohexyl)methyl]-3-phenylimidazo[4,5-b]pyridin-2-one
CID 67077691
9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine
CID 174836184
3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46047429
7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061214
2-(3-aminophenyl)-N-(6-methoxy-3-pyridinyl)acetamide
CID 62499152
3-N-[3-(3,5-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]benzene-1,3-diamine
CID 70338594
2-N-(3-methoxyphenyl)-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
CID 167266695
1-(1-cyclooctylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)amino]quinoxalin-2-one
CID 66827852
8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408891
2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one
CID 178100225
N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 59174427

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one?
The IUPAC name of 9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one (CID 141359603) is 9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one.
What is the SMILES notation for 9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one?
The canonical SMILES for 9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one is COc1ccc(Nc2ncc3c(n2)n(-c2cccc(N)c2)c(=O)n3CC2CC2)cn1.
What is the InChIKey of 9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one?
The InChIKey is YKQKTMNDDLFQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-30-18-8-7-15(10-23-18)25-20-24-11-17-19(26-20)28(16-4-2-3-14(22)9-16)21(29)27(17)12-13-5-6-13/h2-4,7-11,13H,5-6,12,22H2,1H3,(H,24,25,26).
What are the key properties of 9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one?
9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one has a molecular weight of 403.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one is sourced from PubChem (CID 141359603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).