N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C35H36F3N9O2S — CID 152839288

IUPACN-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cn(C5CCCCC5)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)n3)cn2)CC1
InChIInChI=1S/C35H36F3N9O2S/c1-45-17-19-46(20-18-45)31-14-13-23(21-40-31)41-35-39-16-15-29(42-35)26-22-47(24-7-3-2-4-8-24)43-33(26)25-9-5-12-30(32(25)38)44-50(48,49)34-27(36)10-6-11-28(34)37/h5-6,9-16,21-22,24,44H,2-4,7-8,17-20H2,1H3,(H,39,41,42)
InChIKeySYKMYSXACALVCJ-UHFFFAOYSA-N
MW703.80 g/mol
LogP6.62
Rot. Bonds9

About N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 152839288) has the molecular formula C35H36F3N9O2S and a molecular weight of 703.80 g/mol. Its IUPAC name is N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID152839288
Molecular FormulaC35H36F3N9O2S
Molecular Weight703.80 g/mol
Exact Mass703.27
IUPAC NameN-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cn(C5CCCCC5)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)n3)cn2)CC1
InChIInChI=1S/C35H36F3N9O2S/c1-45-17-19-46(20-18-45)31-14-13-23(21-40-31)41-35-39-16-15-29(42-35)26-22-47(24-7-3-2-4-8-24)43-33(26)25-9-5-12-30(32(25)38)44-50(48,49)34-27(36)10-6-11-28(34)37/h5-6,9-16,21-22,24,44H,2-4,7-8,17-20H2,1H3,(H,39,41,42)
InChIKeySYKMYSXACALVCJ-UHFFFAOYSA-N
XLogP6.62
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.80
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-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-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 152839288) is N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CN1CCN(c2ccc(Nc3nccc(-c4cn(C5CCCCC5)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)n3)cn2)CC1.
What is the InChIKey of N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is SYKMYSXACALVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N9O2S/c1-45-17-19-46(20-18-45)31-14-13-23(21-40-31)41-35-39-16-15-29(42-35)26-22-47(24-7-3-2-4-8-24)43-33(26)25-9-5-12-30(32(25)38)44-50(48,49)34-27(36)10-6-11-28(34)37/h5-6,9-16,21-22,24,44H,2-4,7-8,17-20H2,1H3,(H,39,41,42).
What are the key properties of N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 703.80 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-cyclohexyl-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 152839288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).