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

C30H38F3N11O2S — CID 155688546

IUPAC4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]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)n2)CC1
InChIInChI=1S/C30H38F3N11O2S/c1-4-41-11-13-42(14-12-41)18-24-5-6-26(21(2)37-24)44-17-22(15-36-44)28-25(30(31,32)33)16-34-29(39-28)38-23-7-9-43(10-8-23)47(45,46)27-19-40(3)20-35-27/h5-6,15-17,19-20,23H,4,7-14,18H2,1-3H3,(H,34,38,39)
InChIKeyJTHVASRAECYCGS-UHFFFAOYSA-N
MW673.77 g/mol
LogP3.19
Rot. Bonds9

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

4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688546) has the molecular formula C30H38F3N11O2S and a molecular weight of 673.77 g/mol. Its IUPAC name is 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688546
Molecular FormulaC30H38F3N11O2S
Molecular Weight673.77 g/mol
Exact Mass673.29
IUPAC Name4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]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)n2)CC1
InChIInChI=1S/C30H38F3N11O2S/c1-4-41-11-13-42(14-12-41)18-24-5-6-26(21(2)37-24)44-17-22(15-36-44)28-25(30(31,32)33)16-34-29(39-28)38-23-7-9-43(10-8-23)47(45,46)27-19-40(3)20-35-27/h5-6,15-17,19-20,23H,4,7-14,18H2,1-3H3,(H,34,38,39)
InChIKeyJTHVASRAECYCGS-UHFFFAOYSA-N
XLogP3.19
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]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-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688546) is 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]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-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]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)n2)CC1.
What is the InChIKey of 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JTHVASRAECYCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N11O2S/c1-4-41-11-13-42(14-12-41)18-24-5-6-26(21(2)37-24)44-17-22(15-36-44)28-25(30(31,32)33)16-34-29(39-28)38-23-7-9-43(10-8-23)47(45,46)27-19-40(3)20-35-27/h5-6,15-17,19-20,23H,4,7-14,18H2,1-3H3,(H,34,38,39).
What are the key properties of 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 673.77 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-3-pyridinyl]pyrazol-4-yl]-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).