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

C21H22BrClN8O — CID 90356539

IUPAC5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide
SMILESBr.O=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1[C@H]1CCNC1
InChIInChI=1S/C21H21ClN8O.BrH/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);1H/t12-,15-;/m0./s1
InChIKeyWTDKNWRORPHYLI-NXCSSKFKSA-N
MW517.82 g/mol
LogP3.17
Rot. Bonds3

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

5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide (PubChem CID 90356539) has the molecular formula C21H22BrClN8O and a molecular weight of 517.82 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide.

Molecular Properties

Compound Name5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide
PubChem CID90356539
Molecular FormulaC21H22BrClN8O
Molecular Weight517.82 g/mol
Exact Mass516.08
IUPAC Name5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide
SMILESBr.O=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1[C@H]1CCNC1
InChIInChI=1S/C21H21ClN8O.BrH/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);1H/t12-,15-;/m0./s1
InChIKeyWTDKNWRORPHYLI-NXCSSKFKSA-N
XLogP3.17
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.82
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide?
The IUPAC name of 5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide (CID 90356539) is 5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide.
What is the SMILES notation for 5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide?
The canonical SMILES for 5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide is Br.O=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1[C@H]1CCNC1.
What is the InChIKey of 5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide?
The InChIKey is WTDKNWRORPHYLI-NXCSSKFKSA-N. The full InChI is InChI=1S/C21H21ClN8O.BrH/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);1H/t12-,15-;/m0./s1.
What are the key properties of 5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide?
5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide has a molecular weight of 517.82 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide is sourced from PubChem (CID 90356539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).