2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C22H18ClN7O — CID 10181189

IUPAC2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2cnc3c(Cl)nc(N)nc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C22H18ClN7O/c1-12-6-3-4-9-15(12)30-16(26-14-8-5-7-13(2)17(14)21(30)31)10-29-11-25-18-19(23)27-22(24)28-20(18)29/h3-9,11H,10H2,1-2H3,(H2,24,27,28)
InChIKeyPGKGDAOZGPWYBX-UHFFFAOYSA-N
MW431.89 g/mol
LogP3.43
Rot. Bonds3

About 2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 10181189) has the molecular formula C22H18ClN7O and a molecular weight of 431.89 g/mol. Its IUPAC name is 2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
PubChem CID10181189
Molecular FormulaC22H18ClN7O
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC Name2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2cnc3c(Cl)nc(N)nc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C22H18ClN7O/c1-12-6-3-4-9-15(12)30-16(26-14-8-5-7-13(2)17(14)21(30)31)10-29-11-25-18-19(23)27-22(24)28-20(18)29/h3-9,11H,10H2,1-2H3,(H2,24,27,28)
InChIKeyPGKGDAOZGPWYBX-UHFFFAOYSA-N
XLogP3.43
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Idelalisib
CID 11625818
Duvelisib
CID 50905713
Acalisib
CID 11618268
IC 87114
CID 9908783
2-((4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one
CID 53245636
2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-propenyl)-1,6-dimethyl-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 9869943
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 71655831
(S)-2-(1-(9H-Purin-6-ylamino)ethyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
CID 118044236
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 137540895
5-chloro-2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-3-phenylquinazolin-4-one
CID 137540896
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-methyl-3-phenylquinazolin-4-one
CID 137540914
5-amino-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 137540921

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 10181189) is 2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2cnc3c(Cl)nc(N)nc32)nc2cccc(C)c2c1=O.
What is the InChIKey of 2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is PGKGDAOZGPWYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O/c1-12-6-3-4-9-15(12)30-16(26-14-8-5-7-13(2)17(14)21(30)31)10-29-11-25-18-19(23)27-22(24)28-20(18)29/h3-9,11H,10H2,1-2H3,(H2,24,27,28).
What are the key properties of 2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 431.89 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 10181189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).