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

C37H33F3N8O2 — CID 146555719

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide (PubChem CID 146555719) has the molecular formula C37H33F3N8O2 and a molecular weight of 678.72 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide
• PubChem CID: 146555719
• Molecular Formula: C37H33F3N8O2
• Molecular Weight: 678.72 g/mol
• Exact Mass: 678.27
• IUPAC Name: N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5ccn(C)c45)ccc3-c3ccncc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C37H33F3N8O2/c1-46-17-19-48(20-18-46)23-26-3-4-27(21-31(26)37(38,39)40)43-35(49)30-22-28(5-6-29(30)24-7-12-41-13-8-24)50-36-33-32(11-16-47(33)2)44-34(45-36)25-9-14-42-15-10-25/h3-16,21-22H,17-20,23H2,1-2H3,(H,43,49)
• InChIKey: YHYHCTDRQBSYBP-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.72
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide (CID 146555719) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide.

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

The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5ccn(C)c45)ccc3-c3ccncc3)cc2C(F)(F)F)CC1.

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

The InChIKey is YHYHCTDRQBSYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N8O2/c1-46-17-19-48(20-18-46)23-26-3-4-27(21-31(26)37(38,39)40)43-35(49)30-22-28(5-6-29(30)24-7-12-41-13-8-24)50-36-33-32(11-16-47(33)2)44-34(45-36)25-9-14-42-15-10-25/h3-16,21-22H,17-20,23H2,1-2H3,(H,43,49).

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide has a molecular weight of 678.72 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 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]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide is sourced from PubChem (CID 146555719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).