3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile

C23H18N8O — CID 11517414

IUPAC3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile
SMILESCc1cccc2nc(C(C)Nc3ncnc4nc[nH]c34)n(-c3cccc(C#N)c3)c(=O)c12
InChIInChI=1S/C23H18N8O/c1-13-5-3-8-17-18(13)23(32)31(16-7-4-6-15(9-16)10-24)22(30-17)14(2)29-21-19-20(26-11-25-19)27-12-28-21/h3-9,11-12,14H,1-2H3,(H2,25,26,27,28,29)
InChIKeyGBHQQXBDLYGRRO-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.41
Rot. Bonds4

About 3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile

3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile (PubChem CID 11517414) has the molecular formula C23H18N8O and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile
PubChem CID11517414
Molecular FormulaC23H18N8O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile
SMILESCc1cccc2nc(C(C)Nc3ncnc4nc[nH]c34)n(-c3cccc(C#N)c3)c(=O)c12
InChIInChI=1S/C23H18N8O/c1-13-5-3-8-17-18(13)23(32)31(16-7-4-6-15(9-16)10-24)22(30-17)14(2)29-21-19-20(26-11-25-19)27-12-28-21/h3-9,11-12,14H,1-2H3,(H2,25,26,27,28,29)
InChIKeyGBHQQXBDLYGRRO-UHFFFAOYSA-N
XLogP3.41
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 11611303
3-(2,6-dimethyl-4-phosphanylanilino)-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566844
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 129129564
3-(3,5-difluorophenyl)-2-[2-hydroxy-1-(7H-purin-6-ylamino)ethyl]-5-methylquinazolin-4-one
CID 90132484
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
5-chloro-3-(3,4-difluorophenyl)-6-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043866
3-(2,4-difluorophenyl)-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043712
3-(2,4-difluorophenyl)-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044232
1-[3-[5-chloro-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-(3-chloro-4-pyridinyl)urea
CID 118571859
5-chloro-2-[2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one;hydrochloride
CID 166667038

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile?
The IUPAC name of 3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile (CID 11517414) is 3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile is Cc1cccc2nc(C(C)Nc3ncnc4nc[nH]c34)n(-c3cccc(C#N)c3)c(=O)c12.
What is the InChIKey of 3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile?
The InChIKey is GBHQQXBDLYGRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O/c1-13-5-3-8-17-18(13)23(32)31(16-7-4-6-15(9-16)10-24)22(30-17)14(2)29-21-19-20(26-11-25-19)27-12-28-21/h3-9,11-12,14H,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile?
3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile has a molecular weight of 422.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile is sourced from PubChem (CID 11517414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).