2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide

C26H30ClFN6O3S — CID 146671938

IUPAC2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccc(F)cc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H30ClFN6O3S/c1-34(2)21-10-8-20(9-11-21)31-26-29-15-17(16-30-26)4-5-18-6-13-24(32-25(18)37-3)33-38(35,36)23-12-7-19(28)14-22(23)27/h4-7,12-16,20-21H,8-11H2,1-3H3,(H,32,33)(H,29,30,31)/b5-4+
InChIKeyKQFBMZPKFBYLHX-SNAWJCMRSA-N
MW561.08 g/mol
LogP4.93
Rot. Bonds9

About 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide

2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 146671938) has the molecular formula C26H30ClFN6O3S and a molecular weight of 561.08 g/mol. Its IUPAC name is 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID146671938
Molecular FormulaC26H30ClFN6O3S
Molecular Weight561.08 g/mol
Exact Mass560.18
IUPAC Name2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccc(F)cc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H30ClFN6O3S/c1-34(2)21-10-8-20(9-11-21)31-26-29-15-17(16-30-26)4-5-18-6-13-24(32-25(18)37-3)33-38(35,36)23-12-7-19(28)14-22(23)27/h4-7,12-16,20-21H,8-11H2,1-3H3,(H,32,33)(H,29,30,31)/b5-4+
InChIKeyKQFBMZPKFBYLHX-SNAWJCMRSA-N
XLogP4.93
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.08
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide 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-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide (CID 146671938) is 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide is COc1nc(NS(=O)(=O)c2ccc(F)cc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.
What is the InChIKey of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is KQFBMZPKFBYLHX-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H30ClFN6O3S/c1-34(2)21-10-8-20(9-11-21)31-26-29-15-17(16-30-26)4-5-18-6-13-24(32-25(18)37-3)33-38(35,36)23-12-7-19(28)14-22(23)27/h4-7,12-16,20-21H,8-11H2,1-3H3,(H,32,33)(H,29,30,31)/b5-4+.
What are the key properties of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide?
2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 561.08 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methoxy-2-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 146671938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).