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

C32H30F3N7O — CID 146581294

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide (PubChem CID 146581294) has the molecular formula C32H30F3N7O and a molecular weight of 585.60 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide
• PubChem CID: 146581294
• Molecular Formula: C32H30F3N7O
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.25
• IUPAC Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide
• SMILES: CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)CC4=NC(=NC5=C4NC=C5)C6=CN=CC=C6)C(F)(F)F
• InChI: InChI=1S/C32H30F3N7O/c1-41-12-14-42(15-13-41)20-24-7-8-25(18-26(24)32(33,34)35)38-31(43)22-5-2-4-21(16-22)17-28-29-27(9-11-37-29)39-30(40-28)23-6-3-10-36-19-23/h2-11,16,18-19,37H,12-15,17,20H2,1H3,(H,38,43)
• InChIKey: QYYAJYGEPXBMSH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 90.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: 916

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide (CID 146581294) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide.

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

The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide is CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)CC4=NC(=NC5=C4NC=C5)C6=CN=CC=C6)C(F)(F)F.

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

The InChIKey is QYYAJYGEPXBMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O/c1-41-12-14-42(15-13-41)20-24-7-8-25(18-26(24)32(33,34)35)38-31(43)22-5-2-4-21(16-22)17-28-29-27(9-11-37-29)39-30(40-28)23-6-3-10-36-19-23/h2-11,16,18-19,37H,12-15,17,20H2,1H3,(H,38,43).

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide has a molecular weight of 585.60 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 146581294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).