6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one

C19H18ClN7O — CID 66921141

IUPAC6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one
SMILESCN(c1ccncc1)c1nc(N)c2[nH]c(=O)n(Cc3ccc(CCl)cc3)c2n1
InChIInChI=1S/C19H18ClN7O/c1-26(14-6-8-22-9-7-14)18-24-16(21)15-17(25-18)27(19(28)23-15)11-13-4-2-12(10-20)3-5-13/h2-9H,10-11H2,1H3,(H,23,28)(H2,21,24,25)
InChIKeyINHQRNJTRNHIIM-UHFFFAOYSA-N
MW395.85 g/mol
LogP2.65
Rot. Bonds5

About 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one

6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one (PubChem CID 66921141) has the molecular formula C19H18ClN7O and a molecular weight of 395.85 g/mol. Its IUPAC name is 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one
PubChem CID66921141
Molecular FormulaC19H18ClN7O
Molecular Weight395.85 g/mol
Exact Mass395.13
IUPAC Name6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one
SMILESCN(c1ccncc1)c1nc(N)c2[nH]c(=O)n(Cc3ccc(CCl)cc3)c2n1
InChIInChI=1S/C19H18ClN7O/c1-26(14-6-8-22-9-7-14)18-24-16(21)15-17(25-18)27(19(28)23-15)11-13-4-2-12(10-20)3-5-13/h2-9H,10-11H2,1H3,(H,23,28)(H2,21,24,25)
InChIKeyINHQRNJTRNHIIM-UHFFFAOYSA-N
XLogP2.65
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one (CID 66921141) is 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one is CN(c1ccncc1)c1nc(N)c2[nH]c(=O)n(Cc3ccc(CCl)cc3)c2n1.
What is the InChIKey of 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one?
The InChIKey is INHQRNJTRNHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O/c1-26(14-6-8-22-9-7-14)18-24-16(21)15-17(25-18)27(19(28)23-15)11-13-4-2-12(10-20)3-5-13/h2-9H,10-11H2,1H3,(H,23,28)(H2,21,24,25).
What are the key properties of 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one?
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one has a molecular weight of 395.85 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 66921141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).