1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C27H31ClFN5O2S — CID 163646151

IUPAC1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C27H31ClFN5O2S/c1-18-20(14-24(29)25(32-18)17-37(35,36)26-7-5-4-6-23(26)28)9-8-19-15-30-27(31-16-19)33-21-10-12-22(13-11-21)34(2)3/h4-9,14-16,21-22H,10-13,17H2,1-3H3,(H,30,31,33)/b9-8+
InChIKeyQVNJQMUKYFMUOK-CMDGGOBGSA-N
MW544.10 g/mol
LogP5.40
Rot. Bonds8

About 1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 163646151) has the molecular formula C27H31ClFN5O2S and a molecular weight of 544.10 g/mol. Its IUPAC name is 1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID163646151
Molecular FormulaC27H31ClFN5O2S
Molecular Weight544.10 g/mol
Exact Mass543.19
IUPAC Name1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C27H31ClFN5O2S/c1-18-20(14-24(29)25(32-18)17-37(35,36)26-7-5-4-6-23(26)28)9-8-19-15-30-27(31-16-19)33-21-10-12-22(13-11-21)34(2)3/h4-9,14-16,21-22H,10-13,17H2,1-3H3,(H,30,31,33)/b9-8+
InChIKeyQVNJQMUKYFMUOK-CMDGGOBGSA-N
XLogP5.40
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 163646151) is 1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is Cc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.
What is the InChIKey of 1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is QVNJQMUKYFMUOK-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H31ClFN5O2S/c1-18-20(14-24(29)25(32-18)17-37(35,36)26-7-5-4-6-23(26)28)9-8-19-15-30-27(31-16-19)33-21-10-12-22(13-11-21)34(2)3/h4-9,14-16,21-22H,10-13,17H2,1-3H3,(H,30,31,33)/b9-8+.
What are the key properties of 1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 544.10 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 163646151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).