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

C26H30ClFN6O3S — CID 147854712

IUPAC2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H30ClFN6O3S/c1-34(2)20-12-10-19(11-13-20)31-26-29-15-17(16-30-26)8-9-18-14-22(28)24(32-25(18)37-3)33-38(35,36)23-7-5-4-6-21(23)27/h4-9,14-16,19-20H,10-13H2,1-3H3,(H,32,33)(H,29,30,31)/b9-8+
InChIKeyHVMXBXIREJSOOS-CMDGGOBGSA-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]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide (PubChem CID 147854712) 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]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
PubChem CID147854712
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]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H30ClFN6O3S/c1-34(2)20-12-10-19(11-13-20)31-26-29-15-17(16-30-26)8-9-18-14-22(28)24(32-25(18)37-3)33-38(35,36)23-7-5-4-6-21(23)27/h4-9,14-16,19-20H,10-13H2,1-3H3,(H,32,33)(H,29,30,31)/b9-8+
InChIKeyHVMXBXIREJSOOS-CMDGGOBGSA-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

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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]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide (CID 147854712) is 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide is COc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/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]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
The InChIKey is HVMXBXIREJSOOS-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H30ClFN6O3S/c1-34(2)20-12-10-19(11-13-20)31-26-29-15-17(16-30-26)8-9-18-14-22(28)24(32-25(18)37-3)33-38(35,36)23-7-5-4-6-21(23)27/h4-9,14-16,19-20H,10-13H2,1-3H3,(H,32,33)(H,29,30,31)/b9-8+.
What are the key properties of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide 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]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 147854712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).