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

C33H32F3N7O2 — CID 146556000

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

2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146556000) has the molecular formula C33H32F3N7O2 and a molecular weight of 615.66 g/mol. Its IUPAC name is 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
• PubChem CID: 146556000
• Molecular Formula: C33H32F3N7O2
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.26
• IUPAC Name: 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
• SMILES: Cc1ccc(Oc2nc(-c3ccncc3)nc3ccn(C)c23)cc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H32F3N7O2/c1-21-4-5-26(45-32-29-28(8-11-42(29)3)39-30(40-32)23-6-9-37-10-7-23)19-27(21)31(44)38-25-17-22(16-24(18-25)33(34,35)36)20-43-14-12-41(2)13-15-43/h4-11,16-19H,12-15,20H2,1-3H3,(H,38,44)
• InChIKey: ITYFGEBVJLDHNS-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 146556000) is 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

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

The canonical SMILES for 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is Cc1ccc(Oc2nc(-c3ccncc3)nc3ccn(C)c23)cc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1.

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

The InChIKey is ITYFGEBVJLDHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O2/c1-21-4-5-26(45-32-29-28(8-11-42(29)3)39-30(40-32)23-6-9-37-10-7-23)19-27(21)31(44)38-25-17-22(16-24(18-25)33(34,35)36)20-43-14-12-41(2)13-15-43/h4-11,16-19H,12-15,20H2,1-3H3,(H,38,44).

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

2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 615.66 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146556000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).