3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H38F3N9O — CID 71460799

IUPAC3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC3CCCCC3)nc2)nn1
InChIInChI=1S/C33H38F3N9O/c1-22-8-9-23(31(46)39-27-11-10-24(28(17-27)33(34,35)36)20-44-14-12-43(2)13-15-44)16-30(22)45-21-29(41-42-45)25-18-37-32(38-19-25)40-26-6-4-3-5-7-26/h8-11,16-19,21,26H,3-7,12-15,20H2,1-2H3,(H,39,46)(H,37,38,40)
InChIKeyMWUBHDHHMFIRMG-UHFFFAOYSA-N
MW633.72 g/mol
LogP5.80
Rot. Bonds8

About 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 71460799) has the molecular formula C33H38F3N9O and a molecular weight of 633.72 g/mol. Its IUPAC name is 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID71460799
Molecular FormulaC33H38F3N9O
Molecular Weight633.72 g/mol
Exact Mass633.32
IUPAC Name3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC3CCCCC3)nc2)nn1
InChIInChI=1S/C33H38F3N9O/c1-22-8-9-23(31(46)39-27-11-10-24(28(17-27)33(34,35)36)20-44-14-12-43(2)13-15-44)16-30(22)45-21-29(41-42-45)25-18-37-32(38-19-25)40-26-6-4-3-5-7-26/h8-11,16-19,21,26H,3-7,12-15,20H2,1-2H3,(H,39,46)(H,37,38,40)
InChIKeyMWUBHDHHMFIRMG-UHFFFAOYSA-N
XLogP5.80
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 71460799) is 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC3CCCCC3)nc2)nn1.
What is the InChIKey of 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MWUBHDHHMFIRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N9O/c1-22-8-9-23(31(46)39-27-11-10-24(28(17-27)33(34,35)36)20-44-14-12-43(2)13-15-44)16-30(22)45-21-29(41-42-45)25-18-37-32(38-19-25)40-26-6-4-3-5-7-26/h8-11,16-19,21,26H,3-7,12-15,20H2,1-2H3,(H,39,46)(H,37,38,40).
What are the key properties of 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 633.72 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71460799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).