N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C31H40F3N11O2S — CID 155688508

IUPACN-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C(C)C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C31H40F3N11O2S/c1-21(2)43-13-11-42(12-14-43)18-25-5-6-27(22(3)38-25)45-17-23(15-37-45)29-26(31(32,33)34)16-35-30(40-29)39-24-7-9-44(10-8-24)48(46,47)28-19-41(4)20-36-28/h5-6,15-17,19-21,24H,7-14,18H2,1-4H3,(H,35,39,40)
InChIKeyRZRYFXHNIGIOTG-UHFFFAOYSA-N
MW687.80 g/mol
LogP3.58
Rot. Bonds9

About N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688508) has the molecular formula C31H40F3N11O2S and a molecular weight of 687.80 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688508
Molecular FormulaC31H40F3N11O2S
Molecular Weight687.80 g/mol
Exact Mass687.30
IUPAC NameN-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C(C)C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C31H40F3N11O2S/c1-21(2)43-13-11-42(12-14-43)18-25-5-6-27(22(3)38-25)45-17-23(15-37-45)29-26(31(32,33)34)16-35-30(40-29)39-24-7-9-44(10-8-24)48(46,47)28-19-41(4)20-36-28/h5-6,15-17,19-21,24H,7-14,18H2,1-4H3,(H,35,39,40)
InChIKeyRZRYFXHNIGIOTG-UHFFFAOYSA-N
XLogP3.58
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688508) is N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nc(CN2CCN(C(C)C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1.
What is the InChIKey of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RZRYFXHNIGIOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N11O2S/c1-21(2)43-13-11-42(12-14-43)18-25-5-6-27(22(3)38-25)45-17-23(15-37-45)29-26(31(32,33)34)16-35-30(40-29)39-24-7-9-44(10-8-24)48(46,47)28-19-41(4)20-36-28/h5-6,15-17,19-21,24H,7-14,18H2,1-4H3,(H,35,39,40).
What are the key properties of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 687.80 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).