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

C28H21ClF5N7O2S — CID 135156454

IUPACN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H21ClF5N7O2S/c29-20-4-2-1-3-19(20)25-38-24-26(36-15-37-27(24)41(25)17-5-8-23(35-14-17)28(32,33)34)40-11-9-16(10-12-40)39-44(42,43)18-6-7-21(30)22(31)13-18/h1-8,13-16,39H,9-12H2
InChIKeyQZDSTGUPNDGVJU-UHFFFAOYSA-N
MW650.03 g/mol
LogP5.78
Rot. Bonds6

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

N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 135156454) has the molecular formula C28H21ClF5N7O2S and a molecular weight of 650.03 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
PubChem CID135156454
Molecular FormulaC28H21ClF5N7O2S
Molecular Weight650.03 g/mol
Exact Mass649.11
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H21ClF5N7O2S/c29-20-4-2-1-3-19(20)25-38-24-26(36-15-37-27(24)41(25)17-5-8-23(35-14-17)28(32,33)34)40-11-9-16(10-12-40)39-44(42,43)18-6-7-21(30)22(31)13-18/h1-8,13-16,39H,9-12H2
InChIKeyQZDSTGUPNDGVJU-UHFFFAOYSA-N
XLogP5.78
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.03
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (CID 135156454) is N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is QZDSTGUPNDGVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF5N7O2S/c29-20-4-2-1-3-19(20)25-38-24-26(36-15-37-27(24)41(25)17-5-8-23(35-14-17)28(32,33)34)40-11-9-16(10-12-40)39-44(42,43)18-6-7-21(30)22(31)13-18/h1-8,13-16,39H,9-12H2.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 650.03 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135156454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).