6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

C22H19N7O — CID 129129564

IUPAC6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCc1ccc2nc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c2c1
InChIInChI=1S/C22H19N7O/c1-13-8-9-17-16(10-13)22(30)29(15-6-4-3-5-7-15)21(28-17)14(2)27-20-18-19(24-11-23-18)25-12-26-20/h3-12,14H,1-2H3,(H2,23,24,25,26,27)/t14-/m0/s1
InChIKeyURWKYELATOGVEL-AWEZNQCLSA-N
MW397.44 g/mol
LogP3.53
Rot. Bonds4

About 6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 129129564) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID129129564
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCc1ccc2nc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c2c1
InChIInChI=1S/C22H19N7O/c1-13-8-9-17-16(10-13)22(30)29(15-6-4-3-5-7-15)21(28-17)14(2)27-20-18-19(24-11-23-18)25-12-26-20/h3-12,14H,1-2H3,(H2,23,24,25,26,27)/t14-/m0/s1
InChIKeyURWKYELATOGVEL-AWEZNQCLSA-N
XLogP3.53
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one with MolForge

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Related Compounds

6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044120
3-(4-chlorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044334
3-(3,4-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044127
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-6-fluoro-3-phenylquinazolin-4-one
CID 164626971
N-[1-[3-phenyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]ethyl]-7H-purin-6-amine
CID 70980277
6-fluoro-3-[3-(oxan-4-yloxy)phenyl]-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 57488700
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 70922429
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998
3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile
CID 11517414
N-[1-(5-methyl-1-phenylbenzimidazol-2-yl)prop-2-ynyl]-7H-purin-6-amine
CID 123736286

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 129129564) is 6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is Cc1ccc2nc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c2c1.
What is the InChIKey of 6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The InChIKey is URWKYELATOGVEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19N7O/c1-13-8-9-17-16(10-13)22(30)29(15-6-4-3-5-7-15)21(28-17)14(2)27-20-18-19(24-11-23-18)25-12-26-20/h3-12,14H,1-2H3,(H2,23,24,25,26,27)/t14-/m0/s1.
What are the key properties of 6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 397.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 129129564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).