2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one

C22H20N8O — CID 11611303

IUPAC2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCc1cccc2nc(C(C)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H20N8O/c1-12-7-6-10-15-16(12)21(31)30(14-8-4-3-5-9-14)20(27-15)13(2)26-19-17-18(25-11-24-17)28-22(23)29-19/h3-11,13H,1-2H3,(H4,23,24,25,26,28,29)
InChIKeyPDROOIFXUNZFRH-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.12
Rot. Bonds4

About 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one

2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one (PubChem CID 11611303) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
PubChem CID11611303
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCc1cccc2nc(C(C)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H20N8O/c1-12-7-6-10-15-16(12)21(31)30(14-8-4-3-5-9-14)20(27-15)13(2)26-19-17-18(25-11-24-17)28-22(23)29-19/h3-11,13H,1-2H3,(H4,23,24,25,26,28,29)
InChIKeyPDROOIFXUNZFRH-UHFFFAOYSA-N
XLogP3.12
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
CID 11847666
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 69374634
benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 11505258
3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane
CID 158980434
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3-fluorophenyl)-6-methylpyrido[3,2-d]pyrimidin-4-one
CID 66864069
3-[5-methyl-4-oxo-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-3-yl]benzonitrile
CID 11517414
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-3-(4-fluorophenyl)-5-methylquinazolin-4-one
CID 11847695
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one
CID 118044212
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
2-[1-[[2-amino-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 144954726
6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 129129564

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one (CID 11611303) is 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one is Cc1cccc2nc(C(C)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one?
The InChIKey is PDROOIFXUNZFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-12-7-6-10-15-16(12)21(31)30(14-8-4-3-5-9-14)20(27-15)13(2)26-19-17-18(25-11-24-17)28-22(23)29-19/h3-11,13H,1-2H3,(H4,23,24,25,26,28,29).
What are the key properties of 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one?
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one has a molecular weight of 412.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 11611303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).