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

C27H32F3N9O2S — CID 155688614

IUPAC4-[1-[4-[(dimethylamino)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(CN(C)C)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C27H32F3N9O2S/c1-18-11-19(14-36(2)3)5-6-23(18)39-15-20(12-33-39)25-22(27(28,29)30)13-31-26(35-25)34-21-7-9-38(10-8-21)42(40,41)24-16-37(4)17-32-24/h5-6,11-13,15-17,21H,7-10,14H2,1-4H3,(H,31,34,35)
InChIKeyPLHZSQBOUIKYGN-UHFFFAOYSA-N
MW603.68 g/mol
LogP3.72
Rot. Bonds8

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

4-[1-[4-[(dimethylamino)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688614) has the molecular formula C27H32F3N9O2S and a molecular weight of 603.68 g/mol. Its IUPAC name is 4-[1-[4-[(dimethylamino)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-[(dimethylamino)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688614
Molecular FormulaC27H32F3N9O2S
Molecular Weight603.68 g/mol
Exact Mass603.24
IUPAC Name4-[1-[4-[(dimethylamino)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(CN(C)C)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C27H32F3N9O2S/c1-18-11-19(14-36(2)3)5-6-23(18)39-15-20(12-33-39)25-22(27(28,29)30)13-31-26(35-25)34-21-7-9-38(10-8-21)42(40,41)24-16-37(4)17-32-24/h5-6,11-13,15-17,21H,7-10,14H2,1-4H3,(H,31,34,35)
InChIKeyPLHZSQBOUIKYGN-UHFFFAOYSA-N
XLogP3.72
TPSA114.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(dimethylamino)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-[(dimethylamino)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688614) is 4-[1-[4-[(dimethylamino)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-[(dimethylamino)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-[(dimethylamino)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(CN(C)C)ccc1-n1cc(-c2nc(NC3CCN(S(=O)(=O)c4cn(C)cn4)CC3)ncc2C(F)(F)F)cn1.
What is the InChIKey of 4-[1-[4-[(dimethylamino)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PLHZSQBOUIKYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N9O2S/c1-18-11-19(14-36(2)3)5-6-23(18)39-15-20(12-33-39)25-22(27(28,29)30)13-31-26(35-25)34-21-7-9-38(10-8-21)42(40,41)24-16-37(4)17-32-24/h5-6,11-13,15-17,21H,7-10,14H2,1-4H3,(H,31,34,35).
What are the key properties of 4-[1-[4-[(dimethylamino)methyl]-2-methylphenyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-[4-[(dimethylamino)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 603.68 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(dimethylamino)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 155688614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).