N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C34H33F3N8O2 — CID 11262228

About N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11262228) has the molecular formula C34H33F3N8O2 and a molecular weight of 642.69 g/mol. Its IUPAC name is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 11262228
• Molecular Formula: C34H33F3N8O2
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.27
• IUPAC Name: N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1NC(=O)n1ccc2c(Nc3ccc(C(F)(F)F)cc3)ncnc21
• InChI: InChI=1S/C34H33F3N8O2/c1-22-3-10-27(41-32(46)24-6-4-23(5-7-24)20-44-17-15-43(2)16-18-44)19-29(22)42-33(47)45-14-13-28-30(38-21-39-31(28)45)40-26-11-8-25(9-12-26)34(35,36)37/h3-14,19,21H,15-18,20H2,1-2H3,(H,41,46)(H,42,47)(H,38,39,40)
• InChIKey: VUYAUHJNRRCMCV-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 107.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 11262228) is N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1NC(=O)n1ccc2c(Nc3ccc(C(F)(F)F)cc3)ncnc21.

What is the InChIKey of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is VUYAUHJNRRCMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O2/c1-22-3-10-27(41-32(46)24-6-4-23(5-7-24)20-44-17-15-43(2)16-18-44)19-29(22)42-33(47)45-14-13-28-30(38-21-39-31(28)45)40-26-11-8-25(9-12-26)34(35,36)37/h3-14,19,21H,15-18,20H2,1-2H3,(H,41,46)(H,42,47)(H,38,39,40).

What are the key properties of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 642.69 g/mol, XLogP of 6.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11262228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).