N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide

C29H25ClF2N8O3S — CID 155511918

IUPACN-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cn1
InChIInChI=1S/C29H25ClF2N8O3S/c1-17(41)36-25-9-6-19(15-33-25)40-27(21-4-2-3-5-22(21)30)37-26-28(34-16-35-29(26)40)39-12-10-18(11-13-39)38-44(42,43)20-7-8-23(31)24(32)14-20/h2-9,14-16,18,38H,10-13H2,1H3,(H,33,36,41)
InChIKeyUHLWYJMAVZOAEK-UHFFFAOYSA-N
MW639.09 g/mol
LogP4.71
Rot. Bonds7

About N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide

N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide (PubChem CID 155511918) has the molecular formula C29H25ClF2N8O3S and a molecular weight of 639.09 g/mol. Its IUPAC name is N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide
PubChem CID155511918
Molecular FormulaC29H25ClF2N8O3S
Molecular Weight639.09 g/mol
Exact Mass638.14
IUPAC NameN-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cn1
InChIInChI=1S/C29H25ClF2N8O3S/c1-17(41)36-25-9-6-19(15-33-25)40-27(21-4-2-3-5-22(21)30)37-26-28(34-16-35-29(26)40)39-12-10-18(11-13-39)38-44(42,43)20-7-8-23(31)24(32)14-20/h2-9,14-16,18,38H,10-13H2,1H3,(H,33,36,41)
InChIKeyUHLWYJMAVZOAEK-UHFFFAOYSA-N
XLogP4.71
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.09
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide (CID 155511918) is N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cn1.
What is the InChIKey of N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide?
The InChIKey is UHLWYJMAVZOAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N8O3S/c1-17(41)36-25-9-6-19(15-33-25)40-27(21-4-2-3-5-22(21)30)37-26-28(34-16-35-29(26)40)39-12-10-18(11-13-39)38-44(42,43)20-7-8-23(31)24(32)14-20/h2-9,14-16,18,38H,10-13H2,1H3,(H,33,36,41).
What are the key properties of N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide?
N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide has a molecular weight of 639.09 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-(2-chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 155511918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).