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

C25H27ClFN5O2S — CID 163792661

IUPAC4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N)CC2)nc1
InChIInChI=1S/C25H27ClFN5O2S/c1-16-18(7-6-17-13-29-25(30-14-17)32-20-10-8-19(28)9-11-20)12-22(27)23(31-16)15-35(33,34)24-5-3-2-4-21(24)26/h2-7,12-14,19-20H,8-11,15,28H2,1H3,(H,29,30,32)/b7-6+
InChIKeyMYDDHNJUMYTKDF-VOTSOKGWSA-N
MW516.04 g/mol
LogP4.80
Rot. Bonds7

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

4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 163792661) has the molecular formula C25H27ClFN5O2S and a molecular weight of 516.04 g/mol. Its IUPAC name is 4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID163792661
Molecular FormulaC25H27ClFN5O2S
Molecular Weight516.04 g/mol
Exact Mass515.16
IUPAC Name4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N)CC2)nc1
InChIInChI=1S/C25H27ClFN5O2S/c1-16-18(7-6-17-13-29-25(30-14-17)32-20-10-8-19(28)9-11-20)12-22(27)23(31-16)15-35(33,34)24-5-3-2-4-21(24)26/h2-7,12-14,19-20H,8-11,15,28H2,1H3,(H,29,30,32)/b7-6+
InChIKeyMYDDHNJUMYTKDF-VOTSOKGWSA-N
XLogP4.80
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 145704694
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(3-pyridinyl)pyrimidine
CID 1471755
4-N-[5-chloro-4-[6-[(1,1-dioxothian-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 58127444
5'-chloro-N2'-(1-(ethylsulfonyl)piperidin-4-yl)-N6-(3-fluoro benzyl)-2,4'-bipyridine-2',6-diamine
CID 66936847
5'-chloro-N6-(3-fluorobenzyl)-N2'-(trans-4-(2-(methylsulfonyl)ethylamino)cyclohexyl)-2,4'-bipyridine-2',6-diamine
CID 66936914
N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]ethanesulfonamide
CID 68405600
N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 70793963
N-benzyl-6-[(phenylsulfonyl)methyl]-2-(2-pyridinyl)-4-pyrimidinamine
CID 1471776
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(4-pyridinyl)pyrimidine
CID 1475402
N-{5-[(4-chlorophenyl)sulfonyl]-4-phenyl-2-pyrimidinyl}-N,N-dimethylamine
CID 1488252
4-Chlorophenyl 2-methyl-4-phenyl-5-pyrimidinyl sulfone
CID 1488253
5-(Benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine
CID 1488342

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 163792661) is 4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is Cc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N)CC2)nc1.
What is the InChIKey of 4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is MYDDHNJUMYTKDF-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H27ClFN5O2S/c1-16-18(7-6-17-13-29-25(30-14-17)32-20-10-8-19(28)9-11-20)12-22(27)23(31-16)15-35(33,34)24-5-3-2-4-21(24)26/h2-7,12-14,19-20H,8-11,15,28H2,1H3,(H,29,30,32)/b7-6+.
What are the key properties of 4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 516.04 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 163792661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).