5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one

C23H20ClN7O — CID 156809015

IUPAC5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one
SMILESCC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20ClN7O/c1-13(2)18(30-21-19-20(26-11-25-19)27-12-28-21)22-29-16-10-6-9-15(24)17(16)23(32)31(22)14-7-4-3-5-8-14/h3-13,18H,1-2H3,(H2,25,26,27,28,30)/t18-/m0/s1
InChIKeyOBLQJQOSNYVMTK-SFHVURJKSA-N
MW445.91 g/mol
LogP4.51
Rot. Bonds5

About 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one

5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one (PubChem CID 156809015) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one
PubChem CID156809015
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one
SMILESCC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20ClN7O/c1-13(2)18(30-21-19-20(26-11-25-19)27-12-28-21)22-29-16-10-6-9-15(24)17(16)23(32)31(22)14-7-4-3-5-8-14/h3-13,18H,1-2H3,(H2,25,26,27,28,30)/t18-/m0/s1
InChIKeyOBLQJQOSNYVMTK-SFHVURJKSA-N
XLogP4.51
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Idelalisib
CID 11625818
Duvelisib
CID 50905713
Acalisib
CID 11618268
IC 87114
CID 9908783
Diphenyl purine derivative 5
CID 72713196
2,4-Diamino-6-{[(1s)-1-(5-Chloro-4-Oxo-3-Phenyl-3,4-Dihydroquinazolin-2-Yl)ethyl]amino}pyrimidine-5-Carbonitrile
CID 76286865
Ucm 17197
CID 1235484
Ipi-145;ink1197
CID 58008990
6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-isobutyl-piperidin-4-ylmethyl)-amide
CID 10472977
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzamide
CID 71455551
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 71655831
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71657825

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one?
The IUPAC name of 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one (CID 156809015) is 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one is CC(C)[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one?
The InChIKey is OBLQJQOSNYVMTK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-13(2)18(30-21-19-20(26-11-25-19)27-12-28-21)22-29-16-10-6-9-15(24)17(16)23(32)31(22)14-7-4-3-5-8-14/h3-13,18H,1-2H3,(H2,25,26,27,28,30)/t18-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one?
5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one has a molecular weight of 445.91 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 156809015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).