2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one

C23H21ClN8O — CID 118044212

IUPAC2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one
SMILESCC[C@H](Nc1nc(N)nc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1C
InChIInChI=1S/C23H21ClN8O/c1-3-14(28-20-18-19(27-11-26-18)30-23(25)31-20)21-29-15-9-6-8-13(24)17(15)22(33)32(21)16-10-5-4-7-12(16)2/h4-11,14H,3H2,1-2H3,(H4,25,26,27,28,30,31)/t14-/m0/s1
InChIKeyGCRAWBNVOWLIRY-AWEZNQCLSA-N
MW460.93 g/mol
LogP4.16
Rot. Bonds5

About 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one

2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 118044212) has the molecular formula C23H21ClN8O and a molecular weight of 460.93 g/mol. Its IUPAC name is 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one
PubChem CID118044212
Molecular FormulaC23H21ClN8O
Molecular Weight460.93 g/mol
Exact Mass460.15
IUPAC Name2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one
SMILESCC[C@H](Nc1nc(N)nc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1C
InChIInChI=1S/C23H21ClN8O/c1-3-14(28-20-18-19(27-11-26-18)30-23(25)31-20)21-29-15-9-6-8-13(24)17(15)22(33)32(21)16-10-5-4-7-12(16)2/h4-11,14H,3H2,1-2H3,(H4,25,26,27,28,30,31)/t14-/m0/s1
InChIKeyGCRAWBNVOWLIRY-AWEZNQCLSA-N
XLogP4.16
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-3-(2-methyl-3-pyridinyl)-2-[(1R)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 122501903
3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one
CID 118044033
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 69374634
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 11611303
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422
6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 144835144
5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 73331433
benzyl N-[4-[(2-amino-7H-purin-6-yl)amino]-4-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 11505258
6-N-(1-phenylpropyl)-7H-purine-2,6-diamine
CID 104623517
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
CID 11847666
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one (CID 118044212) is 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one is CC[C@H](Nc1nc(N)nc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1C.
What is the InChIKey of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is GCRAWBNVOWLIRY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21ClN8O/c1-3-14(28-20-18-19(27-11-26-18)30-23(25)31-20)21-29-15-9-6-8-13(24)17(15)22(33)32(21)16-10-5-4-7-12(16)2/h4-11,14H,3H2,1-2H3,(H4,25,26,27,28,30,31)/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one?
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 460.93 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 118044212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).