3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one

C22H19ClN8O — CID 20871489

IUPAC3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
SMILESCN(C)c1cccc2nc(CNc3ncnc4nc[nH]c34)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C22H19ClN8O/c1-30(2)16-9-5-7-14-18(16)22(32)31(15-8-4-3-6-13(15)23)17(29-14)10-24-20-19-21(26-11-25-19)28-12-27-20/h3-9,11-12H,10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyOTCWZRRKVWSVOV-UHFFFAOYSA-N
MW446.90 g/mol
LogP3.38
Rot. Bonds5

About 3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one

3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one (PubChem CID 20871489) has the molecular formula C22H19ClN8O and a molecular weight of 446.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
PubChem CID20871489
Molecular FormulaC22H19ClN8O
Molecular Weight446.90 g/mol
Exact Mass446.14
IUPAC Name3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
SMILESCN(C)c1cccc2nc(CNc3ncnc4nc[nH]c34)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C22H19ClN8O/c1-30(2)16-9-5-7-14-18(16)22(32)31(15-8-4-3-6-13(15)23)17(29-14)10-24-20-19-21(26-11-25-19)28-12-27-20/h3-9,11-12H,10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyOTCWZRRKVWSVOV-UHFFFAOYSA-N
XLogP3.38
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one with MolForge

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Related Compounds

5-chloro-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 123870667
3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 10138837
CID 87729254
CID 87729254
ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 144566973
5-chloro-3-(2-chlorophenyl)-6-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043907
3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 1093514
3-anilino-5-methyl-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one;5-chloro-N,N-dimethyl-4-methylidene-2-[(7H-purin-6-ylamino)methyl]quinazolin-3-amine;ethane
CID 144567045
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
CID 11847666
ethane;5-methyl-2-[(7H-purin-6-ylamino)methyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 144567069
5-chloro-3-(2-methyl-3-pyridinyl)-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 122501903
5-chloro-2-[2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one;hydrochloride
CID 166667038
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one
CID 11847695

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one (CID 20871489) is 3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one is CN(C)c1cccc2nc(CNc3ncnc4nc[nH]c34)n(-c3ccccc3Cl)c(=O)c12.
What is the InChIKey of 3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one?
The InChIKey is OTCWZRRKVWSVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O/c1-30(2)16-9-5-7-14-18(16)22(32)31(15-8-4-3-6-13(15)23)17(29-14)10-24-20-19-21(26-11-25-19)28-12-27-20/h3-9,11-12H,10H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one?
3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one has a molecular weight of 446.90 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-(dimethylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one is sourced from PubChem (CID 20871489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).