2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide

C26H30ClFN6O2S — CID 146671935

IUPAC2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc(F)c2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H30ClFN6O2S/c1-17-19(9-14-24(31-17)33-37(35,36)23-6-4-5-22(28)25(23)27)8-7-18-15-29-26(30-16-18)32-20-10-12-21(13-11-20)34(2)3/h4-9,14-16,20-21H,10-13H2,1-3H3,(H,31,33)(H,29,30,32)/b8-7+
InChIKeyJRZXFYLVEQHFPT-BQYQJAHWSA-N
MW545.08 g/mol
LogP5.23
Rot. Bonds8

About 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide

2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide (PubChem CID 146671935) has the molecular formula C26H30ClFN6O2S and a molecular weight of 545.08 g/mol. Its IUPAC name is 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide
PubChem CID146671935
Molecular FormulaC26H30ClFN6O2S
Molecular Weight545.08 g/mol
Exact Mass544.18
IUPAC Name2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc(F)c2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H30ClFN6O2S/c1-17-19(9-14-24(31-17)33-37(35,36)23-6-4-5-22(28)25(23)27)8-7-18-15-29-26(30-16-18)32-20-10-12-21(13-11-20)34(2)3/h4-9,14-16,20-21H,10-13H2,1-3H3,(H,31,33)(H,29,30,32)/b8-7+
InChIKeyJRZXFYLVEQHFPT-BQYQJAHWSA-N
XLogP5.23
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide (CID 146671935) is 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide is Cc1nc(NS(=O)(=O)c2cccc(F)c2Cl)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-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide?
The InChIKey is JRZXFYLVEQHFPT-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H30ClFN6O2S/c1-17-19(9-14-24(31-17)33-37(35,36)23-6-4-5-22(28)25(23)27)8-7-18-15-29-26(30-16-18)32-20-10-12-21(13-11-20)34(2)3/h4-9,14-16,20-21H,10-13H2,1-3H3,(H,31,33)(H,29,30,32)/b8-7+.
What are the key properties of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide?
2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide has a molecular weight of 545.08 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 146671935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).