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

C26H29ClFN5O2S — CID 163651882

IUPAC1-N-[5-[(E)-2-[6-[(2-chloro-3-fluorophenyl)sulfonylmethyl]-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncc(/C=C/c3ccc(CS(=O)(=O)c4cccc(F)c4Cl)nc3)cn2)CC1
InChIInChI=1S/C26H29ClFN5O2S/c1-33(2)22-12-10-20(11-13-22)32-26-30-15-19(16-31-26)7-6-18-8-9-21(29-14-18)17-36(34,35)24-5-3-4-23(28)25(24)27/h3-9,14-16,20,22H,10-13,17H2,1-2H3,(H,30,31,32)/b7-6+
InChIKeyIMXGUMUJHLIIQU-VOTSOKGWSA-N
MW530.07 g/mol
LogP5.09
Rot. Bonds8

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

1-N-[5-[(E)-2-[6-[(2-chloro-3-fluorophenyl)sulfonylmethyl]-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 163651882) has the molecular formula C26H29ClFN5O2S and a molecular weight of 530.07 g/mol. Its IUPAC name is 1-N-[5-[(E)-2-[6-[(2-chloro-3-fluorophenyl)sulfonylmethyl]-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-[(E)-2-[6-[(2-chloro-3-fluorophenyl)sulfonylmethyl]-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID163651882
Molecular FormulaC26H29ClFN5O2S
Molecular Weight530.07 g/mol
Exact Mass529.17
IUPAC Name1-N-[5-[(E)-2-[6-[(2-chloro-3-fluorophenyl)sulfonylmethyl]-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncc(/C=C/c3ccc(CS(=O)(=O)c4cccc(F)c4Cl)nc3)cn2)CC1
InChIInChI=1S/C26H29ClFN5O2S/c1-33(2)22-12-10-20(11-13-22)32-26-30-15-19(16-31-26)7-6-18-8-9-21(29-14-18)17-36(34,35)24-5-3-4-23(28)25(24)27/h3-9,14-16,20,22H,10-13,17H2,1-2H3,(H,30,31,32)/b7-6+
InChIKeyIMXGUMUJHLIIQU-VOTSOKGWSA-N
XLogP5.09
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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
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-benzyl-6-[(phenylsulfonyl)methyl]-2-(2-pyridinyl)-4-pyrimidinamine
CID 1471776
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(4-pyridinyl)pyrimidine
CID 1475402
N-Benzyl-6-((phenylsulfonyl)methyl)-2-(4-pyridinyl)-4-pyrimidinamine
CID 2769215
2-(4-methylsulfonylphenyl)-N-(pyridin-4-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456715
4-N-(3-chloro-2,4-difluorophenyl)-2-N-[3-(4-methylpiperazin-1-yl)-5-methylsulfonylphenyl]pyrimidine-2,4-diamine
CID 145949725
1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 155566570
1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 155567955
5-chloro-6-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-2-pyridin-2-ylpyrimidin-4-amine
CID 44591369

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[(E)-2-[6-[(2-chloro-3-fluorophenyl)sulfonylmethyl]-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-chloro-3-fluorophenyl)sulfonylmethyl]-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 163651882) is 1-N-[5-[(E)-2-[6-[(2-chloro-3-fluorophenyl)sulfonylmethyl]-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-chloro-3-fluorophenyl)sulfonylmethyl]-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-chloro-3-fluorophenyl)sulfonylmethyl]-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is CN(C)C1CCC(Nc2ncc(/C=C/c3ccc(CS(=O)(=O)c4cccc(F)c4Cl)nc3)cn2)CC1.
What is the InChIKey of 1-N-[5-[(E)-2-[6-[(2-chloro-3-fluorophenyl)sulfonylmethyl]-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is IMXGUMUJHLIIQU-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H29ClFN5O2S/c1-33(2)22-12-10-20(11-13-22)32-26-30-15-19(16-31-26)7-6-18-8-9-21(29-14-18)17-36(34,35)24-5-3-4-23(28)25(24)27/h3-9,14-16,20,22H,10-13,17H2,1-2H3,(H,30,31,32)/b7-6+.
What are the key properties of 1-N-[5-[(E)-2-[6-[(2-chloro-3-fluorophenyl)sulfonylmethyl]-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[5-[(E)-2-[6-[(2-chloro-3-fluorophenyl)sulfonylmethyl]-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 530.07 g/mol, XLogP of 5.09, 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-chloro-3-fluorophenyl)sulfonylmethyl]-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 163651882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).