3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C35H34ClF3N6O — CID 146581297

About 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146581297) has the molecular formula C35H34ClF3N6O and a molecular weight of 647.15 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146581297
• Molecular Formula: C35H34ClF3N6O
• Molecular Weight: 647.15 g/mol
• Exact Mass: 646.24
• IUPAC Name: 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Cc1nc(-c2ccc(Cl)cc2)nc2ccn(C)c12
• InChI: InChI=1S/C35H34ClF3N6O/c1-22-4-5-24(34(46)40-28-11-8-25(29(20-28)35(37,38)39)21-45-16-14-43(2)15-17-45)18-26(22)19-31-32-30(12-13-44(32)3)41-33(42-31)23-6-9-27(36)10-7-23/h4-13,18,20H,14-17,19,21H2,1-3H3,(H,40,46)
• InChIKey: YWZGCBGEKLRQAI-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.15
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146581297) is 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-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)cc1Cc1nc(-c2ccc(Cl)cc2)nc2ccn(C)c12.

What is the InChIKey of 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is YWZGCBGEKLRQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClF3N6O/c1-22-4-5-24(34(46)40-28-11-8-25(29(20-28)35(37,38)39)21-45-16-14-43(2)15-17-45)18-26(22)19-31-32-30(12-13-44(32)3)41-33(42-31)23-6-9-27(36)10-7-23/h4-13,18,20H,14-17,19,21H2,1-3H3,(H,40,46).

What are the key properties of 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 647.15 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]methyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146581297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).