4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide

C29H24ClF2N7O3S — CID 135156221

IUPAC4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide
SMILESNC(=O)c1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cc1
InChIInChI=1S/C29H24ClF2N7O3S/c30-22-4-2-1-3-21(22)27-36-25-28(34-16-35-29(25)39(27)19-7-5-17(6-8-19)26(33)40)38-13-11-18(12-14-38)37-43(41,42)20-9-10-23(31)24(32)15-20/h1-10,15-16,18,37H,11-14H2,(H2,33,40)
InChIKeyQOZIMBJPNJLILA-UHFFFAOYSA-N
MW624.07 g/mol
LogP4.46
Rot. Bonds7

About 4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide

4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide (PubChem CID 135156221) has the molecular formula C29H24ClF2N7O3S and a molecular weight of 624.07 g/mol. Its IUPAC name is 4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide.

Molecular Properties

Compound Name4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide
PubChem CID135156221
Molecular FormulaC29H24ClF2N7O3S
Molecular Weight624.07 g/mol
Exact Mass623.13
IUPAC Name4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide
SMILESNC(=O)c1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cc1
InChIInChI=1S/C29H24ClF2N7O3S/c30-22-4-2-1-3-21(22)27-36-25-28(34-16-35-29(25)39(27)19-7-5-17(6-8-19)26(33)40)38-13-11-18(12-14-38)37-43(41,42)20-9-10-23(31)24(32)15-20/h1-10,15-16,18,37H,11-14H2,(H2,33,40)
InChIKeyQOZIMBJPNJLILA-UHFFFAOYSA-N
XLogP4.46
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.07
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide?
The IUPAC name of 4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide (CID 135156221) is 4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide.
What is the SMILES notation for 4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide?
The canonical SMILES for 4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide is NC(=O)c1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide?
The InChIKey is QOZIMBJPNJLILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF2N7O3S/c30-22-4-2-1-3-21(22)27-36-25-28(34-16-35-29(25)39(27)19-7-5-17(6-8-19)26(33)40)38-13-11-18(12-14-38)37-43(41,42)20-9-10-23(31)24(32)15-20/h1-10,15-16,18,37H,11-14H2,(H2,33,40).
What are the key properties of 4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide?
4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide has a molecular weight of 624.07 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide is sourced from PubChem (CID 135156221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).