2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide

C25H28ClFN6O3S — CID 146671974

IUPAC2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide
SMILESCNC1CCC(Nc2ncc(/C=C/c3cc(F)c(NS(=O)(=O)c4ccccc4Cl)nc3OC)cn2)CC1
InChIInChI=1S/C25H28ClFN6O3S/c1-28-18-9-11-19(12-10-18)31-25-29-14-16(15-30-25)7-8-17-13-21(27)23(32-24(17)36-2)33-37(34,35)22-6-4-3-5-20(22)26/h3-8,13-15,18-19,28H,9-12H2,1-2H3,(H,32,33)(H,29,30,31)/b8-7+
InChIKeyIMOGQKNPQOYZQL-BQYQJAHWSA-N
MW547.06 g/mol
LogP4.59
Rot. Bonds9

About 2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide

2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 146671974) has the molecular formula C25H28ClFN6O3S and a molecular weight of 547.06 g/mol. Its IUPAC name is 2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide
PubChem CID146671974
Molecular FormulaC25H28ClFN6O3S
Molecular Weight547.06 g/mol
Exact Mass546.16
IUPAC Name2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide
SMILESCNC1CCC(Nc2ncc(/C=C/c3cc(F)c(NS(=O)(=O)c4ccccc4Cl)nc3OC)cn2)CC1
InChIInChI=1S/C25H28ClFN6O3S/c1-28-18-9-11-19(12-10-18)31-25-29-14-16(15-30-25)7-8-17-13-21(27)23(32-24(17)36-2)33-37(34,35)22-6-4-3-5-20(22)26/h3-8,13-15,18-19,28H,9-12H2,1-2H3,(H,32,33)(H,29,30,31)/b8-7+
InChIKeyIMOGQKNPQOYZQL-BQYQJAHWSA-N
XLogP4.59
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide 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 2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide (CID 146671974) is 2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide is CNC1CCC(Nc2ncc(/C=C/c3cc(F)c(NS(=O)(=O)c4ccccc4Cl)nc3OC)cn2)CC1.
What is the InChIKey of 2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is IMOGQKNPQOYZQL-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H28ClFN6O3S/c1-28-18-9-11-19(12-10-18)31-25-29-14-16(15-30-25)7-8-17-13-21(27)23(32-24(17)36-2)33-37(34,35)22-6-4-3-5-20(22)26/h3-8,13-15,18-19,28H,9-12H2,1-2H3,(H,32,33)(H,29,30,31)/b8-7+.
What are the key properties of 2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 547.06 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-fluoro-6-methoxy-5-[(E)-2-[2-[[4-(methylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 146671974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).