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N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide

C27H23ClF2N8O2S — CID 155559122

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESNc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cn1
InChIInChI=1S/C27H23ClF2N8O2S/c28-20-4-2-1-3-19(20)25-35-24-26(33-15-34-27(24)38(25)17-5-8-23(31)32-14-17)37-11-9-16(10-12-37)36-41(39,40)18-6-7-21(29)22(30)13-18/h1-8,13-16,36H,9-12H2,(H2,31,32)
InChIKeyQAFKJJMNYLMNLT-UHFFFAOYSA-N
MW597.05 g/mol
LogP4.34
Rot. Bonds6

About N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide

N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 155559122) has the molecular formula C27H23ClF2N8O2S and a molecular weight of 597.05 g/mol. Its IUPAC name is N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
PubChem CID155559122
Molecular FormulaC27H23ClF2N8O2S
Molecular Weight597.05 g/mol
Exact Mass596.13
IUPAC NameN-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESNc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cn1
InChIInChI=1S/C27H23ClF2N8O2S/c28-20-4-2-1-3-19(20)25-35-24-26(33-15-34-27(24)38(25)17-5-8-23(31)32-14-17)37-11-9-16(10-12-37)36-41(39,40)18-6-7-21(29)22(30)13-18/h1-8,13-16,36H,9-12H2,(H2,31,32)
InChIKeyQAFKJJMNYLMNLT-UHFFFAOYSA-N
XLogP4.34
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.05
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (CID 155559122) is N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is Nc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cn1.
What is the InChIKey of N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is QAFKJJMNYLMNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N8O2S/c28-20-4-2-1-3-19(20)25-35-24-26(33-15-34-27(24)38(25)17-5-8-23(31)32-14-17)37-11-9-16(10-12-37)36-41(39,40)18-6-7-21(29)22(30)13-18/h1-8,13-16,36H,9-12H2,(H2,31,32).
What are the key properties of N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 597.05 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[9-(6-amino-3-pyridinyl)-8-(2-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 155559122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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