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

C33H35N7O2 — CID 148792807

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

4-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 148792807) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
• PubChem CID: 148792807
• Molecular Formula: C33H35N7O2
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.29
• IUPAC Name: 4-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
• SMILES: Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4ccn(C)c34)c2)c1
• InChI: InChI=1S/C33H35N7O2/c1-22-17-24(21-40-15-13-38(3)14-16-40)19-27(18-22)35-32(41)26-6-5-23(2)29(20-26)42-33-30-28(9-12-39(30)4)36-31(37-33)25-7-10-34-11-8-25/h5-12,17-20H,13-16,21H2,1-4H3,(H,35,41)
• InChIKey: OMMSAMGLKZTZLR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 148792807) is 4-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

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

The canonical SMILES for 4-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4ccn(C)c34)c2)c1.

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

The InChIKey is OMMSAMGLKZTZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2/c1-22-17-24(21-40-15-13-38(3)14-16-40)19-27(18-22)35-32(41)26-6-5-23(2)29(20-26)42-33-30-28(9-12-39(30)4)36-31(37-33)25-7-10-34-11-8-25/h5-12,17-20H,13-16,21H2,1-4H3,(H,35,41).

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

4-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 561.69 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 148792807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).