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

C34H34F3N7O2 — CID 118706747

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

N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 118706747) has the molecular formula C34H34F3N7O2 and a molecular weight of 629.69 g/mol. Its IUPAC name is N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 118706747
• Molecular Formula: C34H34F3N7O2
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.27
• IUPAC Name: N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
• SMILES: Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3c(ccn3C)n2)cc1
• InChI: InChI=1S/C34H34F3N7O2/c1-22-4-5-23(21-44-18-16-42(2)17-19-44)20-29(22)39-32(45)25-6-10-26(11-7-25)38-33-40-28-14-15-43(3)31(28)30(41-33)24-8-12-27(13-9-24)46-34(35,36)37/h4-15,20H,16-19,21H2,1-3H3,(H,39,45)(H,38,40,41)
• InChIKey: ZSVJVUQFNULFQX-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.69
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide (CID 118706747) is N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3c(ccn3C)n2)cc1.

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

The InChIKey is ZSVJVUQFNULFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O2/c1-22-4-5-23(21-44-18-16-42(2)17-19-44)20-29(22)39-32(45)25-6-10-26(11-7-25)38-33-40-28-14-15-43(3)31(28)30(41-33)24-8-12-27(13-9-24)46-34(35,36)37/h4-15,20H,16-19,21H2,1-3H3,(H,39,45)(H,38,40,41).

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

N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 629.69 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 118706747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).