2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C22H21N7O — CID 123381359

IUPAC2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(CN2CNc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C22H21N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11,26H,10,12H2,1-2H3,(H2,23,24,25)
InChIKeyQNIOLLYYICDQMR-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.76
Rot. Bonds3

About 2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 123381359) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
PubChem CID123381359
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(CN2CNc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C22H21N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11,26H,10,12H2,1-2H3,(H2,23,24,25)
InChIKeyQNIOLLYYICDQMR-UHFFFAOYSA-N
XLogP2.76
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Idelalisib
CID 11625818
Acalisib
CID 11618268
IC 87114
CID 9908783
2-((4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one
CID 53245636
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 21
CID 57340669
2-[4-[(4-Ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 57340671
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 25
CID 57340673
(S)-2-(1-(9H-Purin-6-ylamino)ethyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
CID 118044236
N-[3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118165924
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 137540895
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-methyl-3-phenylquinazolin-4-one
CID 137540914
5-amino-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 137540921

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 123381359) is 2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(CN2CNc3c(N)ncnc32)nc2cccc(C)c2c1=O.
What is the InChIKey of 2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is QNIOLLYYICDQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11,26H,10,12H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 399.46 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-7,8-dihydropurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 123381359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).