5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one

C22H22ClN7O2 — CID 78321634

IUPAC5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1C1CCOCC1
InChIInChI=1S/C22H22ClN7O2/c23-14-3-1-4-15-17(14)22(31)30(13-6-9-32-10-7-13)20(28-15)16-5-2-8-29(16)21-18-19(25-11-24-18)26-12-27-21/h1,3-4,11-13,16H,2,5-10H2,(H,24,25,26,27)/t16-/m0/s1
InChIKeyJJDRILAZHWVVGL-INIZCTEOSA-N
MW451.92 g/mol
LogP3.41
Rot. Bonds3

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

5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 78321634) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
PubChem CID78321634
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1C1CCOCC1
InChIInChI=1S/C22H22ClN7O2/c23-14-3-1-4-15-17(14)22(31)30(13-6-9-32-10-7-13)20(28-15)16-5-2-8-29(16)21-18-19(25-11-24-18)26-12-27-21/h1,3-4,11-13,16H,2,5-10H2,(H,24,25,26,27)/t16-/m0/s1
InChIKeyJJDRILAZHWVVGL-INIZCTEOSA-N
XLogP3.41
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-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

5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one
CID 90356544
5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide
CID 90356539
5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one;hydrobromide
CID 90356543
5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 90356429
5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321934
3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 155546330
2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one
CID 90356657
4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137305400
3-cyclopentyl-5-fluoro-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.4]heptan-6-yl]quinazolin-4-one
CID 162672563
5-chloro-3-(2-cyclopropylphenyl)-2-[(4R)-3-(7H-purin-6-yl)-1,3-thiazolidin-4-yl]quinazolin-4-one
CID 78320054
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294823
3-(3-chlorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051645

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one (CID 78321634) is 5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one is O=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1C1CCOCC1.
What is the InChIKey of 5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is JJDRILAZHWVVGL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c23-14-3-1-4-15-17(14)22(31)30(13-6-9-32-10-7-13)20(28-15)16-5-2-8-29(16)21-18-19(25-11-24-18)26-12-27-21/h1,3-4,11-13,16H,2,5-10H2,(H,24,25,26,27)/t16-/m0/s1.
What are the key properties of 5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 451.92 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 78321634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).