6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one

C24H21F3N8O3S — CID 135173949

IUPAC6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one
SMILESCS(=O)(=O)c1ccc(Nc2nc(N)c3c(n2)n(C2CCC(F)(F)C2)c(=O)n3-c2cccc3[nH]ncc23)c(F)c1
InChIInChI=1S/C24H21F3N8O3S/c1-39(37,38)13-5-6-17(15(25)9-13)30-22-31-20(28)19-21(32-22)34(12-7-8-24(26,27)10-12)23(36)35(19)18-4-2-3-16-14(18)11-29-33-16/h2-6,9,11-12H,7-8,10H2,1H3,(H,29,33)(H3,28,30,31,32)
InChIKeyABAXSPPQUMAQGG-UHFFFAOYSA-N
MW558.55 g/mol
LogP3.69
Rot. Bonds5

About 6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one

6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one (PubChem CID 135173949) has the molecular formula C24H21F3N8O3S and a molecular weight of 558.55 g/mol. Its IUPAC name is 6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one.

Molecular Properties

Compound Name6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one
PubChem CID135173949
Molecular FormulaC24H21F3N8O3S
Molecular Weight558.55 g/mol
Exact Mass558.14
IUPAC Name6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one
SMILESCS(=O)(=O)c1ccc(Nc2nc(N)c3c(n2)n(C2CCC(F)(F)C2)c(=O)n3-c2cccc3[nH]ncc23)c(F)c1
InChIInChI=1S/C24H21F3N8O3S/c1-39(37,38)13-5-6-17(15(25)9-13)30-22-31-20(28)19-21(32-22)34(12-7-8-24(26,27)10-12)23(36)35(19)18-4-2-3-16-14(18)11-29-33-16/h2-6,9,11-12H,7-8,10H2,1H3,(H,29,33)(H3,28,30,31,32)
InChIKeyABAXSPPQUMAQGG-UHFFFAOYSA-N
XLogP3.69
TPSA153.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one?
The IUPAC name of 6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one (CID 135173949) is 6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one.
What is the SMILES notation for 6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one?
The canonical SMILES for 6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one is CS(=O)(=O)c1ccc(Nc2nc(N)c3c(n2)n(C2CCC(F)(F)C2)c(=O)n3-c2cccc3[nH]ncc23)c(F)c1.
What is the InChIKey of 6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one?
The InChIKey is ABAXSPPQUMAQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O3S/c1-39(37,38)13-5-6-17(15(25)9-13)30-22-31-20(28)19-21(32-22)34(12-7-8-24(26,27)10-12)23(36)35(19)18-4-2-3-16-14(18)11-29-33-16/h2-6,9,11-12H,7-8,10H2,1H3,(H,29,33)(H3,28,30,31,32).
What are the key properties of 6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one?
6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one has a molecular weight of 558.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(3,3-difluorocyclopentyl)-2-(2-fluoro-4-methylsulfonylanilino)-7-(1H-indazol-4-yl)purin-8-one is sourced from PubChem (CID 135173949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).