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

C30H37F3N10O2S — CID 155688585

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

N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688585) has the molecular formula C30H37F3N10O2S and a molecular weight of 658.76 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 155688585
• Molecular Formula: C30H37F3N10O2S
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.28
• IUPAC Name: N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: Cc1cc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C30H37F3N10O2S/c1-21-14-22(17-41-12-10-39(2)11-13-41)4-5-26(21)43-18-23(15-36-43)28-25(30(31,32)33)16-34-29(38-28)37-24-6-8-42(9-7-24)46(44,45)27-19-40(3)20-35-27/h4-5,14-16,18-20,24H,6-13,17H2,1-3H3,(H,34,37,38)
• InChIKey: UWLZYPITJDBLEE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 117.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]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-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688585) is N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]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-4-[(4-methylpiperazin-1-yl)methyl]phenyl]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-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(CN2CCN(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-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is UWLZYPITJDBLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N10O2S/c1-21-14-22(17-41-12-10-39(2)11-13-41)4-5-26(21)43-18-23(15-36-43)28-25(30(31,32)33)16-34-29(38-28)37-24-6-8-42(9-7-24)46(44,45)27-19-40(3)20-35-27/h4-5,14-16,18-20,24H,6-13,17H2,1-3H3,(H,34,37,38).

What are the key properties of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 658.76 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).