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

C33H30ClF3N6O2 — CID 146555635

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

3-[[2-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555635) has the molecular formula C33H30ClF3N6O2 and a molecular weight of 635.09 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-5H-pyrrolo[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)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146555635
• Molecular Formula: C33H30ClF3N6O2
• Molecular Weight: 635.09 g/mol
• Exact Mass: 634.21
• IUPAC Name: 3-[[2-(4-chlorophenyl)-5H-pyrrolo[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)nc2cc[nH]c12
• InChI: InChI=1S/C33H30ClF3N6O2/c1-20-3-4-22(17-28(20)45-32-29-27(11-12-38-29)40-30(41-32)21-5-8-24(34)9-6-21)31(44)39-25-10-7-23(26(18-25)33(35,36)37)19-43-15-13-42(2)14-16-43/h3-12,17-18,38H,13-16,19H2,1-2H3,(H,39,44)
• InChIKey: RZORCOUTVWGXBS-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.09
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-5H-pyrrolo[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)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146555635) is 3-[[2-(4-chlorophenyl)-5H-pyrrolo[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)-5H-pyrrolo[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)-5H-pyrrolo[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)nc2cc[nH]c12.

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

The InChIKey is RZORCOUTVWGXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N6O2/c1-20-3-4-22(17-28(20)45-32-29-27(11-12-38-29)40-30(41-32)21-5-8-24(34)9-6-21)31(44)39-25-10-7-23(26(18-25)33(35,36)37)19-43-15-13-42(2)14-16-43/h3-12,17-18,38H,13-16,19H2,1-2H3,(H,39,44).

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

3-[[2-(4-chlorophenyl)-5H-pyrrolo[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 635.09 g/mol, XLogP of 7.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chlorophenyl)-5H-pyrrolo[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 146555635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).