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

C31H28F3N7O2 — CID 146556326

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

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (PubChem CID 146556326) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.

Molecular Properties

• Compound Name: N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
• PubChem CID: 146556326
• Molecular Formula: C31H28F3N7O2
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.23
• IUPAC Name: N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
• SMILES: CN1CCN(Cc2cc(NC(=O)c3cccc(Oc4nc(-c5cccnc5)nc5cc[nH]c45)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C31H28F3N7O2/c1-40-10-12-41(13-11-40)19-20-14-23(31(32,33)34)17-24(15-20)37-29(42)21-4-2-6-25(16-21)43-30-27-26(7-9-36-27)38-28(39-30)22-5-3-8-35-18-22/h2-9,14-18,36H,10-13,19H2,1H3,(H,37,42)
• InChIKey: MIFJIDMHGTVZMA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (CID 146556326) is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.

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

The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is CN1CCN(Cc2cc(NC(=O)c3cccc(Oc4nc(-c5cccnc5)nc5cc[nH]c45)c3)cc(C(F)(F)F)c2)CC1.

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

The InChIKey is MIFJIDMHGTVZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c1-40-10-12-41(13-11-40)19-20-14-23(31(32,33)34)17-24(15-20)37-29(42)21-4-2-6-25(16-21)43-30-27-26(7-9-36-27)38-28(39-30)22-5-3-8-35-18-22/h2-9,14-18,36H,10-13,19H2,1H3,(H,37,42).

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

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide has a molecular weight of 587.61 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is sourced from PubChem (CID 146556326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).