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

C27H30ClF2N5O2S — CID 163983781

IUPAC1-N-[5-[(E)-2-[6-[(2-chloro-3,4-difluorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccc(F)c(F)c2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C27H30ClF2N5O2S/c1-17-19(6-7-21(33-17)16-38(36,37)24-13-12-23(29)26(30)25(24)28)5-4-18-14-31-27(32-15-18)34-20-8-10-22(11-9-20)35(2)3/h4-7,12-15,20,22H,8-11,16H2,1-3H3,(H,31,32,34)/b5-4+
InChIKeyZOFQPWUUDVQTAC-SNAWJCMRSA-N
MW562.09 g/mol
LogP5.54
Rot. Bonds8

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

1-N-[5-[(E)-2-[6-[(2-chloro-3,4-difluorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 163983781) has the molecular formula C27H30ClF2N5O2S and a molecular weight of 562.09 g/mol. Its IUPAC name is 1-N-[5-[(E)-2-[6-[(2-chloro-3,4-difluorophenyl)sulfonylmethyl]-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-chloro-3,4-difluorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID163983781
Molecular FormulaC27H30ClF2N5O2S
Molecular Weight562.09 g/mol
Exact Mass561.18
IUPAC Name1-N-[5-[(E)-2-[6-[(2-chloro-3,4-difluorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCc1nc(CS(=O)(=O)c2ccc(F)c(F)c2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C27H30ClF2N5O2S/c1-17-19(6-7-21(33-17)16-38(36,37)24-13-12-23(29)26(30)25(24)28)5-4-18-14-31-27(32-15-18)34-20-8-10-22(11-9-20)35(2)3/h4-7,12-15,20,22H,8-11,16H2,1-3H3,(H,31,32,34)/b5-4+
InChIKeyZOFQPWUUDVQTAC-SNAWJCMRSA-N
XLogP5.54
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.09
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-N-[5-[(E)-2-[6-[(2-chloro-3,4-difluorophenyl)sulfonylmethyl]-2-methyl-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
1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine
CID 155554518
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(3-pyridinyl)pyrimidine
CID 1471755
N-[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]-2-piperazin-1-ylethanesulfonamide
CID 68347135
2-(5-chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 70685609
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[(E)-2-[6-[(2-chloro-3,4-difluorophenyl)sulfonylmethyl]-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-chloro-3,4-difluorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 163983781) is 1-N-[5-[(E)-2-[6-[(2-chloro-3,4-difluorophenyl)sulfonylmethyl]-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-chloro-3,4-difluorophenyl)sulfonylmethyl]-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-chloro-3,4-difluorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is Cc1nc(CS(=O)(=O)c2ccc(F)c(F)c2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.
What is the InChIKey of 1-N-[5-[(E)-2-[6-[(2-chloro-3,4-difluorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is ZOFQPWUUDVQTAC-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H30ClF2N5O2S/c1-17-19(6-7-21(33-17)16-38(36,37)24-13-12-23(29)26(30)25(24)28)5-4-18-14-31-27(32-15-18)34-20-8-10-22(11-9-20)35(2)3/h4-7,12-15,20,22H,8-11,16H2,1-3H3,(H,31,32,34)/b5-4+.
What are the key properties of 1-N-[5-[(E)-2-[6-[(2-chloro-3,4-difluorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[5-[(E)-2-[6-[(2-chloro-3,4-difluorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 562.09 g/mol, XLogP of 5.54, 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-3,4-difluorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 163983781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).