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

C34H34F3N9O — CID 71453637

IUPAC3-[4-[2-(benzylamino)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(NCc3ccccc3)nc2)nn1
InChIInChI=1S/C34H34F3N9O/c1-23-8-9-25(32(47)41-28-11-10-26(29(17-28)34(35,36)37)21-45-14-12-44(2)13-15-45)16-31(23)46-22-30(42-43-46)27-19-39-33(40-20-27)38-18-24-6-4-3-5-7-24/h3-11,16-17,19-20,22H,12-15,18,21H2,1-2H3,(H,41,47)(H,38,39,40)
InChIKeyJRJBXDYPYRFVHH-UHFFFAOYSA-N
MW641.70 g/mol
LogP5.66
Rot. Bonds9

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

3-[4-[2-(benzylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 71453637) has the molecular formula C34H34F3N9O and a molecular weight of 641.70 g/mol. Its IUPAC name is 3-[4-[2-(benzylamino)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-(benzylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID71453637
Molecular FormulaC34H34F3N9O
Molecular Weight641.70 g/mol
Exact Mass641.28
IUPAC Name3-[4-[2-(benzylamino)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(NCc3ccccc3)nc2)nn1
InChIInChI=1S/C34H34F3N9O/c1-23-8-9-25(32(47)41-28-11-10-26(29(17-28)34(35,36)37)21-45-14-12-44(2)13-15-45)16-31(23)46-22-30(42-43-46)27-19-39-33(40-20-27)38-18-24-6-4-3-5-7-24/h3-11,16-17,19-20,22H,12-15,18,21H2,1-2H3,(H,41,47)(H,38,39,40)
InChIKeyJRJBXDYPYRFVHH-UHFFFAOYSA-N
XLogP5.66
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(benzylamino)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-(benzylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 71453637) is 3-[4-[2-(benzylamino)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-(benzylamino)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-(benzylamino)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(NCc3ccccc3)nc2)nn1.
What is the InChIKey of 3-[4-[2-(benzylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JRJBXDYPYRFVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N9O/c1-23-8-9-25(32(47)41-28-11-10-26(29(17-28)34(35,36)37)21-45-14-12-44(2)13-15-45)16-31(23)46-22-30(42-43-46)27-19-39-33(40-20-27)38-18-24-6-4-3-5-7-24/h3-11,16-17,19-20,22H,12-15,18,21H2,1-2H3,(H,41,47)(H,38,39,40).
What are the key properties of 3-[4-[2-(benzylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[4-[2-(benzylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 641.70 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(benzylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71453637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).