2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C28H24N8O — CID 102343109

IUPAC2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2c(-c3ccc(N)cc3)nc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C28H24N8O/c1-16-6-3-4-9-21(16)36-22(33-20-8-5-7-17(2)23(20)28(36)37)14-35-26(18-10-12-19(29)13-11-18)34-24-25(30)31-15-32-27(24)35/h3-13,15H,14,29H2,1-2H3,(H2,30,31,32)
InChIKeyJSUCOUCNKYDIEY-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.02
Rot. Bonds4

About 2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 102343109) has the molecular formula C28H24N8O and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
PubChem CID102343109
Molecular FormulaC28H24N8O
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2c(-c3ccc(N)cc3)nc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C28H24N8O/c1-16-6-3-4-9-21(16)36-22(33-20-8-5-7-17(2)23(20)28(36)37)14-35-26(18-10-12-19(29)13-11-18)34-24-25(30)31-15-32-27(24)35/h3-13,15H,14,29H2,1-2H3,(H2,30,31,32)
InChIKeyJSUCOUCNKYDIEY-UHFFFAOYSA-N
XLogP4.02
TPSA130.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-3-[(dimethylamino)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 70666942
2-[[4-amino-3-[2-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 145494611
2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 10221995
2-[(2-amino-6-chloropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 10181189
5-methyl-3-(2-methylphenyl)-2-propylquinazolin-4-one;5-(4-methyl-1,3-oxazol-2-yl)pyrimidine-4,6-diamine
CID 144810797
bis(2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)-3-(2-methylphenyl)-4H-quinazolin-4-ol);bis(2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one);methane;sulfane
CID 157299605
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one
CID 90384111
2-[(4-amino-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 58158205
methyl 2-[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]acetate
CID 139035369
3-[[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008817
9-benzyl-8-(4-methoxyphenyl)purin-6-amine
CID 102024707
5-methyl-3-(2-methylphenyl)-2-propylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525327

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 102343109) is 2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2c(-c3ccc(N)cc3)nc3c(N)ncnc32)nc2cccc(C)c2c1=O.
What is the InChIKey of 2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is JSUCOUCNKYDIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O/c1-16-6-3-4-9-21(16)36-22(33-20-8-5-7-17(2)23(20)28(36)37)14-35-26(18-10-12-19(29)13-11-18)34-24-25(30)31-15-32-27(24)35/h3-13,15H,14,29H2,1-2H3,(H2,30,31,32).
What are the key properties of 2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 488.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-8-(4-aminophenyl)purin-9-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 102343109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).