4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C31H39F3N10O2S — CID 155688458

IUPAC4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(-n3cc(-c4nc(NC5CCN(S(=O)(=O)c6cn(C)cn6)CC5)ncc4C(F)(F)F)cn3)c(C)c2)CC1
InChIInChI=1S/C31H39F3N10O2S/c1-4-41-11-13-42(14-12-41)18-23-5-6-27(22(2)15-23)44-19-24(16-37-44)29-26(31(32,33)34)17-35-30(39-29)38-25-7-9-43(10-8-25)47(45,46)28-20-40(3)21-36-28/h5-6,15-17,19-21,25H,4,7-14,18H2,1-3H3,(H,35,38,39)
InChIKeyGOTSFVHYEQPDOO-UHFFFAOYSA-N
MW672.78 g/mol
LogP3.79
Rot. Bonds9

About 4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688458) has the molecular formula C31H39F3N10O2S and a molecular weight of 672.78 g/mol. Its IUPAC name is 4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688458
Molecular FormulaC31H39F3N10O2S
Molecular Weight672.78 g/mol
Exact Mass672.29
IUPAC Name4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(-n3cc(-c4nc(NC5CCN(S(=O)(=O)c6cn(C)cn6)CC5)ncc4C(F)(F)F)cn3)c(C)c2)CC1
InChIInChI=1S/C31H39F3N10O2S/c1-4-41-11-13-42(14-12-41)18-23-5-6-27(22(2)15-23)44-19-24(16-37-44)29-26(31(32,33)34)17-35-30(39-29)38-25-7-9-43(10-8-25)47(45,46)28-20-40(3)21-36-28/h5-6,15-17,19-21,25H,4,7-14,18H2,1-3H3,(H,35,38,39)
InChIKeyGOTSFVHYEQPDOO-UHFFFAOYSA-N
XLogP3.79
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688458) is 4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(-n3cc(-c4nc(NC5CCN(S(=O)(=O)c6cn(C)cn6)CC5)ncc4C(F)(F)F)cn3)c(C)c2)CC1.
What is the InChIKey of 4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is GOTSFVHYEQPDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N10O2S/c1-4-41-11-13-42(14-12-41)18-23-5-6-27(22(2)15-23)44-19-24(16-37-44)29-26(31(32,33)34)17-35-30(39-29)38-25-7-9-43(10-8-25)47(45,46)28-20-40(3)21-36-28/h5-6,15-17,19-21,25H,4,7-14,18H2,1-3H3,(H,35,38,39).
What are the key properties of 4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 672.78 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).