2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one

C22H19N7O — CID 24968746

IUPAC2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCc1cccc2nc(C(C)n3cnc4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H19N7O/c1-13-7-6-10-16-17(13)22(30)29(15-8-4-3-5-9-15)20(27-16)14(2)28-12-26-18-19(23)24-11-25-21(18)28/h3-12,14H,1-2H3,(H2,23,24,25)
InChIKeyQNIRTQZHXPSGMQ-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.03
Rot. Bonds3

About 2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one

2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one (PubChem CID 24968746) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one
PubChem CID24968746
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCc1cccc2nc(C(C)n3cnc4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H19N7O/c1-13-7-6-10-16-17(13)22(30)29(15-8-4-3-5-9-15)20(27-16)14(2)28-12-26-18-19(23)24-11-25-21(18)28/h3-12,14H,1-2H3,(H2,23,24,25)
InChIKeyQNIRTQZHXPSGMQ-UHFFFAOYSA-N
XLogP3.03
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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2-{[4-Amino-3-(3-Hydroxyprop-1-Yn-1-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one (CID 24968746) is 2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one is Cc1cccc2nc(C(C)n3cnc4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one?
The InChIKey is QNIRTQZHXPSGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c1-13-7-6-10-16-17(13)22(30)29(15-8-4-3-5-9-15)20(27-16)14(2)28-12-26-18-19(23)24-11-25-21(18)28/h3-12,14H,1-2H3,(H2,23,24,25).
What are the key properties of 2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one?
2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one has a molecular weight of 397.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 24968746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).