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

C34H32ClF3N6O2 — CID 146556327

About 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-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]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556327) has the molecular formula C34H32ClF3N6O2 and a molecular weight of 649.12 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-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]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146556327
• Molecular Formula: C34H32ClF3N6O2
• Molecular Weight: 649.12 g/mol
• Exact Mass: 648.22
• IUPAC Name: 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-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)cc1Oc1nc(-c2ccc(Cl)cc2)nc2ccn(C)c12
• InChI: InChI=1S/C34H32ClF3N6O2/c1-21-4-5-23(32(45)39-26-11-8-24(27(19-26)34(36,37)38)20-44-16-14-42(2)15-17-44)18-29(21)46-33-30-28(12-13-43(30)3)40-31(41-33)22-6-9-25(35)10-7-22/h4-13,18-19H,14-17,20H2,1-3H3,(H,39,45)
• InChIKey: BZZXBEGLBCNJRH-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.12
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-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]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556327) is 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-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]oxy-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]oxy-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)cc1Oc1nc(-c2ccc(Cl)cc2)nc2ccn(C)c12.

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

The InChIKey is BZZXBEGLBCNJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N6O2/c1-21-4-5-23(32(45)39-26-11-8-24(27(19-26)34(36,37)38)20-44-16-14-42(2)15-17-44)18-29(21)46-33-30-28(12-13-43(30)3)40-31(41-33)22-6-9-25(35)10-7-22/h4-13,18-19H,14-17,20H2,1-3H3,(H,39,45).

What are the key properties of 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-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]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 649.12 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).