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

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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).