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

C24H25ClN8O3S — CID 90356429

IUPAC5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1[C@@H]1CCN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C24H25ClN8O3S/c25-16-3-1-4-17-19(16)24(34)33(14-8-10-31(11-14)37(35,36)15-6-7-15)22(30-17)18-5-2-9-32(18)23-20-21(27-12-26-20)28-13-29-23/h1,3-4,12-15,18H,2,5-11H2,(H,26,27,28,29)/t14-,18+/m1/s1
InChIKeyQFPKLAGPVJEWQU-KDOFPFPSSA-N
MW541.04 g/mol
LogP2.80
Rot. Bonds5

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

5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 90356429) has the molecular formula C24H25ClN8O3S and a molecular weight of 541.04 g/mol. Its IUPAC name is 5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
PubChem CID90356429
Molecular FormulaC24H25ClN8O3S
Molecular Weight541.04 g/mol
Exact Mass540.15
IUPAC Name5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
SMILESO=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1[C@@H]1CCN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C24H25ClN8O3S/c25-16-3-1-4-17-19(16)24(34)33(14-8-10-31(11-14)37(35,36)15-6-7-15)22(30-17)18-5-2-9-32(18)23-20-21(27-12-26-20)28-13-29-23/h1,3-4,12-15,18H,2,5-11H2,(H,26,27,28,29)/t14-,18+/m1/s1
InChIKeyQFPKLAGPVJEWQU-KDOFPFPSSA-N
XLogP2.80
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.04
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one (CID 90356429) is 5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one is O=c1c2c(Cl)cccc2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1[C@@H]1CCN(S(=O)(=O)C2CC2)C1.
What is the InChIKey of 5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is QFPKLAGPVJEWQU-KDOFPFPSSA-N. The full InChI is InChI=1S/C24H25ClN8O3S/c25-16-3-1-4-17-19(16)24(34)33(14-8-10-31(11-14)37(35,36)15-6-7-15)22(30-17)18-5-2-9-32(18)23-20-21(27-12-26-20)28-13-29-23/h1,3-4,12-15,18H,2,5-11H2,(H,26,27,28,29)/t14-,18+/m1/s1.
What are the key properties of 5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one?
5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 541.04 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 90356429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).