1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide

C23H37F3N8O2S — CID 177204483

IUPAC1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide
SMILESCN1CCC(N2CCN(C3CC(Nc4ncc(C(F)(F)F)c(NCC5(S(N)(=O)=O)CC5)n4)C3)CC2)CC1
InChIInChI=1S/C23H37F3N8O2S/c1-32-6-2-17(3-7-32)33-8-10-34(11-9-33)18-12-16(13-18)30-21-28-14-19(23(24,25)26)20(31-21)29-15-22(4-5-22)37(27,35)36/h14,16-18H,2-13,15H2,1H3,(H2,27,35,36)(H2,28,29,30,31)
InChIKeyVYVIYXRDAAAOQL-UHFFFAOYSA-N
MW546.66 g/mol
LogP1.38
Rot. Bonds8

About 1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide

1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide (PubChem CID 177204483) has the molecular formula C23H37F3N8O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is 1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide
PubChem CID177204483
Molecular FormulaC23H37F3N8O2S
Molecular Weight546.66 g/mol
Exact Mass546.27
IUPAC Name1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide
SMILESCN1CCC(N2CCN(C3CC(Nc4ncc(C(F)(F)F)c(NCC5(S(N)(=O)=O)CC5)n4)C3)CC2)CC1
InChIInChI=1S/C23H37F3N8O2S/c1-32-6-2-17(3-7-32)33-8-10-34(11-9-33)18-12-16(13-18)30-21-28-14-19(23(24,25)26)20(31-21)29-15-22(4-5-22)37(27,35)36/h14,16-18H,2-13,15H2,1H3,(H2,27,35,36)(H2,28,29,30,31)
InChIKeyVYVIYXRDAAAOQL-UHFFFAOYSA-N
XLogP1.38
TPSA119.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide with MolForge

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Related Compounds

4-[3-[[2-(cyclopentylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204418
2,2-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-3-one
CID 175201677
6-[3-[[2-[2-cyclopropyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
CID 177204238
1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one
CID 177204333
3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one
CID 163206876
8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one
CID 155270099
4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 170444300
4-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270317
2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one
CID 177204054
2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 171102573
4-N-(3-methylsulfonylcyclobutyl)-2-N-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175890864
N,2,2-trimethyl-N-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]propanamide
CID 155414974

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide?
The IUPAC name of 1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide (CID 177204483) is 1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide?
The canonical SMILES for 1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide is CN1CCC(N2CCN(C3CC(Nc4ncc(C(F)(F)F)c(NCC5(S(N)(=O)=O)CC5)n4)C3)CC2)CC1.
What is the InChIKey of 1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide?
The InChIKey is VYVIYXRDAAAOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3N8O2S/c1-32-6-2-17(3-7-32)33-8-10-34(11-9-33)18-12-16(13-18)30-21-28-14-19(23(24,25)26)20(31-21)29-15-22(4-5-22)37(27,35)36/h14,16-18H,2-13,15H2,1H3,(H2,27,35,36)(H2,28,29,30,31).
What are the key properties of 1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide?
1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide has a molecular weight of 546.66 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-[[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 177204483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).