2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one

C21H17FN8O — CID 11847695

IUPAC2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one
SMILESCc1cccc2nc(CNc3nc(N)nc4nc[nH]c34)n(-c3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C21H17FN8O/c1-11-3-2-4-14-16(11)20(31)30(13-7-5-12(22)6-8-13)15(27-14)9-24-18-17-19(26-10-25-17)29-21(23)28-18/h2-8,10H,9H2,1H3,(H4,23,24,25,26,28,29)
InChIKeyRFGGIIGVKVXSLT-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.69
Rot. Bonds4

About 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one

2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one (PubChem CID 11847695) has the molecular formula C21H17FN8O and a molecular weight of 416.42 g/mol. Its IUPAC name is 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one
PubChem CID11847695
Molecular FormulaC21H17FN8O
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one
SMILESCc1cccc2nc(CNc3nc(N)nc4nc[nH]c34)n(-c3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C21H17FN8O/c1-11-3-2-4-14-16(11)20(31)30(13-7-5-12(22)6-8-13)15(27-14)9-24-18-17-19(26-10-25-17)29-21(23)28-18/h2-8,10H,9H2,1H3,(H4,23,24,25,26,28,29)
InChIKeyRFGGIIGVKVXSLT-UHFFFAOYSA-N
XLogP2.69
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one with MolForge

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Related Compounds

2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
CID 11847666
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 11611303
CID 87729254
CID 87729254
6-N-[(2-methylphenyl)methyl]-7H-purine-2,6-diamine
CID 86271615
ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 144567069
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 69374634
benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 11505258
2-[(2-amino-7H-purin-6-yl)sulfanylmethyl]-3-cyclopropyl-5-methylquinazolin-4-one
CID 10156577
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one
CID 118044212
3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one
CID 90132484
3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 20871489
2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one?
The IUPAC name of 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one (CID 11847695) is 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one.
What is the SMILES notation for 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one?
The canonical SMILES for 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one is Cc1cccc2nc(CNc3nc(N)nc4nc[nH]c34)n(-c3ccc(F)cc3)c(=O)c12.
What is the InChIKey of 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one?
The InChIKey is RFGGIIGVKVXSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8O/c1-11-3-2-4-14-16(11)20(31)30(13-7-5-12(22)6-8-13)15(27-14)9-24-18-17-19(26-10-25-17)29-21(23)28-18/h2-8,10H,9H2,1H3,(H4,23,24,25,26,28,29).
What are the key properties of 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one?
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one has a molecular weight of 416.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one is sourced from PubChem (CID 11847695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).