N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide

C26H31FN6O2S — CID 118716401

IUPACN-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNc2cc(-c3ccccn3)nc(NC3CC3)n2)CC1)c1cccc(F)c1
InChIInChI=1S/C26H31FN6O2S/c27-20-4-3-5-22(14-20)36(34,35)30-17-19-9-7-18(8-10-19)16-29-25-15-24(23-6-1-2-13-28-23)32-26(33-25)31-21-11-12-21/h1-6,13-15,18-19,21,30H,7-12,16-17H2,(H2,29,31,32,33)
InChIKeyKPJUBLKWFCKCGT-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.45
Rot. Bonds10

About N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide

N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide (PubChem CID 118716401) has the molecular formula C26H31FN6O2S and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide
PubChem CID118716401
Molecular FormulaC26H31FN6O2S
Molecular Weight510.64 g/mol
Exact Mass510.22
IUPAC NameN-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNc2cc(-c3ccccn3)nc(NC3CC3)n2)CC1)c1cccc(F)c1
InChIInChI=1S/C26H31FN6O2S/c27-20-4-3-5-22(14-20)36(34,35)30-17-19-9-7-18(8-10-19)16-29-25-15-24(23-6-1-2-13-28-23)32-26(33-25)31-21-11-12-21/h1-6,13-15,18-19,21,30H,7-12,16-17H2,(H2,29,31,32,33)
InChIKeyKPJUBLKWFCKCGT-UHFFFAOYSA-N
XLogP4.45
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide with MolForge

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Related Compounds

(3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16058650
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
N-(4-Fluorobenzyl)-N-(2-Methylpropyl)-6-{[1-(Methylsulfonyl)piperidin-4-Yl]amino}pyridine-3-Sulfonamide
CID 86277915
3-({4-[(2,4-Difluorophenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138034
5-{3-[(4-{3-[4-(1-Methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine
CID 56955955
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[4-(2-pyridyl)piperazin-1-yl]benzenesulfonamide
CID 483310
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[[4-(2-pyridyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 483315
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 118716417
1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-yl-2-propan-2-ylimidazo[4,5-c]pyridine
CID 162657540
4-[(4-Pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347151
3-[(4-Pyridin-2-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347155
3-[(4-Pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide (CID 118716401) is N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide is O=S(=O)(NCC1CCC(CNc2cc(-c3ccccn3)nc(NC3CC3)n2)CC1)c1cccc(F)c1.
What is the InChIKey of N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide?
The InChIKey is KPJUBLKWFCKCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2S/c27-20-4-3-5-22(14-20)36(34,35)30-17-19-9-7-18(8-10-19)16-29-25-15-24(23-6-1-2-13-28-23)32-26(33-25)31-21-11-12-21/h1-6,13-15,18-19,21,30H,7-12,16-17H2,(H2,29,31,32,33).
What are the key properties of N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide?
N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide has a molecular weight of 510.64 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 118716401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).