N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide

C24H26ClFN6O2S — CID 146671977

IUPACN-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N)CC2)nc1
InChIInChI=1S/C24H26ClFN6O2S/c1-15-17(7-6-16-13-28-24(29-14-16)31-19-10-8-18(27)9-11-19)12-21(26)23(30-15)32-35(33,34)22-5-3-2-4-20(22)25/h2-7,12-14,18-19H,8-11,27H2,1H3,(H,30,32)(H,28,29,31)/b7-6+
InChIKeyARZJKZOJEBCPCY-VOTSOKGWSA-N
MW517.03 g/mol
LogP4.63
Rot. Bonds7

About N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide

N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide (PubChem CID 146671977) has the molecular formula C24H26ClFN6O2S and a molecular weight of 517.03 g/mol. Its IUPAC name is N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide
PubChem CID146671977
Molecular FormulaC24H26ClFN6O2S
Molecular Weight517.03 g/mol
Exact Mass516.15
IUPAC NameN-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N)CC2)nc1
InChIInChI=1S/C24H26ClFN6O2S/c1-15-17(7-6-16-13-28-24(29-14-16)31-19-10-8-18(27)9-11-19)12-21(26)23(30-15)32-35(33,34)22-5-3-2-4-20(22)25/h2-7,12-14,18-19H,8-11,27H2,1H3,(H,30,32)(H,28,29,31)/b7-6+
InChIKeyARZJKZOJEBCPCY-VOTSOKGWSA-N
XLogP4.63
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide (CID 146671977) is N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N)CC2)nc1.
What is the InChIKey of N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
The InChIKey is ARZJKZOJEBCPCY-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H26ClFN6O2S/c1-15-17(7-6-16-13-28-24(29-14-16)31-19-10-8-18(27)9-11-19)12-21(26)23(30-15)32-35(33,34)22-5-3-2-4-20(22)25/h2-7,12-14,18-19H,8-11,27H2,1H3,(H,30,32)(H,28,29,31)/b7-6+.
What are the key properties of N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide?
N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide has a molecular weight of 517.03 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-[2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]ethenyl]-3-fluoro-6-methyl-2-pyridinyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 146671977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).