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

C21H21ClN8O — CID 90356544

IUPAC5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc(C2CCCN2c2ncnc3nc[nH]c23)n1C1CCNC1
InChIInChI=1S/C21H21ClN8O/c22-13-3-1-4-14-16(13)21(31)30(12-6-7-23-9-12)19(28-14)15-5-2-8-29(15)20-17-18(25-10-24-17)26-11-27-20/h1,3-4,10-12,15,23H,2,5-9H2,(H,24,25,26,27)
InChIKeyKMJAEJSRTBSYJY-UHFFFAOYSA-N
MW436.91 g/mol
LogP2.59
Rot. Bonds3

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

5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one (PubChem CID 90356544) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is 5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one
PubChem CID90356544
Molecular FormulaC21H21ClN8O
Molecular Weight436.91 g/mol
Exact Mass436.15
IUPAC Name5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc(C2CCCN2c2ncnc3nc[nH]c23)n1C1CCNC1
InChIInChI=1S/C21H21ClN8O/c22-13-3-1-4-14-16(13)21(31)30(12-6-7-23-9-12)19(28-14)15-5-2-8-29(15)20-17-18(25-10-24-17)26-11-27-20/h1,3-4,10-12,15,23H,2,5-9H2,(H,24,25,26,27)
InChIKeyKMJAEJSRTBSYJY-UHFFFAOYSA-N
XLogP2.59
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321634
5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321934
5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 90356429
3-cyclohexyl-5-fluoro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 155546330
4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137305400
2-[1-(2-amino-7H-purin-6-yl)pyrrolidin-2-yl]-5-chloro-3-morpholin-4-ylquinazolin-4-one
CID 90356657
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
5-chloro-2-ethyl-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one
CID 144977778
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one?
The IUPAC name of 5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one (CID 90356544) is 5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one?
The canonical SMILES for 5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one is O=c1c2c(Cl)cccc2nc(C2CCCN2c2ncnc3nc[nH]c23)n1C1CCNC1.
What is the InChIKey of 5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one?
The InChIKey is KMJAEJSRTBSYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O/c22-13-3-1-4-14-16(13)21(31)30(12-6-7-23-9-12)19(28-14)15-5-2-8-29(15)20-17-18(25-10-24-17)26-11-27-20/h1,3-4,10-12,15,23H,2,5-9H2,(H,24,25,26,27).
What are the key properties of 5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one?
5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one has a molecular weight of 436.91 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one is sourced from PubChem (CID 90356544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).