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

C27H33ClFN5O2S — CID 163442574

IUPAC1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1CCc1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C27H33ClFN5O2S/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/h4-7,14-16,21-22H,8-13,17H2,1-3H3,(H,30,31,33)
InChIKeyAZTQUOFRCRFKKC-UHFFFAOYSA-N
MW546.11 g/mol
LogP5.02
Rot. Bonds9

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

1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 163442574) has the molecular formula C27H33ClFN5O2S and a molecular weight of 546.11 g/mol. Its IUPAC name is 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID163442574
Molecular FormulaC27H33ClFN5O2S
Molecular Weight546.11 g/mol
Exact Mass545.20
IUPAC Name1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1CCc1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C27H33ClFN5O2S/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/h4-7,14-16,21-22H,8-13,17H2,1-3H3,(H,30,31,33)
InChIKeyAZTQUOFRCRFKKC-UHFFFAOYSA-N
XLogP5.02
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]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
3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
CID 126531397
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
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
N-Benzyl-6-((phenylsulfonyl)methyl)-2-(4-pyridinyl)-4-pyrimidinamine
CID 2769215
1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 155566570

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 163442574) is 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is Cc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1CCc1cnc(NC2CCC(N(C)C)CC2)nc1.
What is the InChIKey of 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is AZTQUOFRCRFKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O2S/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/h4-7,14-16,21-22H,8-13,17H2,1-3H3,(H,30,31,33).
What are the key properties of 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 546.11 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[2-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]ethyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 163442574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).