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

C33H31ClF3N7O — CID 146581577

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

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide (PubChem CID 146581577) has the molecular formula C33H31ClF3N7O and a molecular weight of 634.11 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide
• PubChem CID: 146581577
• Molecular Formula: C33H31ClF3N7O
• Molecular Weight: 634.11 g/mol
• Exact Mass: 633.22
• IUPAC Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cc(Cc4nc(-c5ccncc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C33H31ClF3N7O/c1-42-13-15-44(16-14-42)20-23-4-5-24(19-26(23)33(35,36)37)39-32(45)25-17-21(3-6-27(25)34)18-29-30-28(9-12-43(30)2)40-31(41-29)22-7-10-38-11-8-22/h3-12,17,19H,13-16,18,20H2,1-2H3,(H,39,45)
• InChIKey: YMYDGDATAWPFRX-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.11
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide (CID 146581577) is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Cc4nc(-c5ccncc5)nc5ccn(C)c45)ccc3Cl)cc2C(F)(F)F)CC1.

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

The InChIKey is YMYDGDATAWPFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N7O/c1-42-13-15-44(16-14-42)20-23-4-5-24(19-26(23)33(35,36)37)39-32(45)25-17-21(3-6-27(25)34)18-29-30-28(9-12-43(30)2)40-31(41-29)22-7-10-38-11-8-22/h3-12,17,19H,13-16,18,20H2,1-2H3,(H,39,45).

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

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide has a molecular weight of 634.11 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 146581577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).