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

C29H36F3N11O2S — CID 155688576

IUPACN-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C29H36F3N11O2S/c1-20-25(5-4-23(36-20)17-41-12-10-39(2)11-13-41)43-16-21(14-35-43)27-24(29(30,31)32)15-33-28(38-27)37-22-6-8-42(9-7-22)46(44,45)26-18-40(3)19-34-26/h4-5,14-16,18-19,22H,6-13,17H2,1-3H3,(H,33,37,38)
InChIKeyKADRKUODGDUYKW-UHFFFAOYSA-N
MW659.74 g/mol
LogP2.80
Rot. Bonds8

About N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688576) has the molecular formula C29H36F3N11O2S and a molecular weight of 659.74 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688576
Molecular FormulaC29H36F3N11O2S
Molecular Weight659.74 g/mol
Exact Mass659.27
IUPAC NameN-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(CN2CCN(C)CC2)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C29H36F3N11O2S/c1-20-25(5-4-23(36-20)17-41-12-10-39(2)11-13-41)43-16-21(14-35-43)27-24(29(30,31)32)15-33-28(38-27)37-22-6-8-42(9-7-22)46(44,45)26-18-40(3)19-34-26/h4-5,14-16,18-19,22H,6-13,17H2,1-3H3,(H,33,37,38)
InChIKeyKADRKUODGDUYKW-UHFFFAOYSA-N
XLogP2.80
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688576) is N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nc(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-6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KADRKUODGDUYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N11O2S/c1-20-25(5-4-23(36-20)17-41-12-10-39(2)11-13-41)43-16-21(14-35-43)27-24(29(30,31)32)15-33-28(38-27)37-22-6-8-42(9-7-22)46(44,45)26-18-40(3)19-34-26/h4-5,14-16,18-19,22H,6-13,17H2,1-3H3,(H,33,37,38).
What are the key properties of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 659.74 g/mol, XLogP of 2.80, 8 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-methylpiperazin-1-yl)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).