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

C32H33N7O2 — CID 157412460

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

4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (PubChem CID 157412460) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
• PubChem CID: 157412460
• Molecular Formula: C32H33N7O2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.27
• IUPAC Name: 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4cc[nH]c34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C32H33N7O2/c1-21-4-5-24(31(40)35-26-7-6-25(22(2)18-26)20-39-16-14-38(3)15-17-39)19-28(21)41-32-29-27(10-13-34-29)36-30(37-32)23-8-11-33-12-9-23/h4-13,18-19,34H,14-17,20H2,1-3H3,(H,35,40)
• InChIKey: BOLGKHWWGHAASP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (CID 157412460) is 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.

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

The canonical SMILES for 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is Cc1cc(NC(=O)c2ccc(C)c(Oc3nc(-c4ccncc4)nc4cc[nH]c34)c2)ccc1CN1CCN(C)CC1.

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

The InChIKey is BOLGKHWWGHAASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-21-4-5-24(31(40)35-26-7-6-25(22(2)18-26)20-39-16-14-38(3)15-17-39)19-28(21)41-32-29-27(10-13-34-29)36-30(37-32)23-8-11-33-12-9-23/h4-13,18-19,34H,14-17,20H2,1-3H3,(H,35,40).

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

4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide has a molecular weight of 547.66 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is sourced from PubChem (CID 157412460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).