4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C30H30F3N9O — CID 11855139

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11855139) has the molecular formula C30H30F3N9O and a molecular weight of 589.63 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 11855139
• Molecular Formula: C30H30F3N9O
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.25
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1ncnc2[nH]ccc12
• InChI: InChI=1S/C30H30F3N9O/c1-19-3-6-22(16-25(19)39-29-35-9-10-42(29)27-23-7-8-34-26(23)36-18-37-27)38-28(43)20-4-5-21(24(15-20)30(31,32)33)17-41-13-11-40(2)12-14-41/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,35,39)(H,38,43)(H,34,36,37)
• InChIKey: JLLXFKDUQPYDKG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 107.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 11855139) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1ncnc2[nH]ccc12.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JLLXFKDUQPYDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N9O/c1-19-3-6-22(16-25(19)39-29-35-9-10-42(29)27-23-7-8-34-26(23)36-18-37-27)38-28(43)20-4-5-21(24(15-20)30(31,32)33)17-41-13-11-40(2)12-14-41/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,35,39)(H,38,43)(H,34,36,37).

What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 589.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11855139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).