3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C30H30F3N7O — CID 146293330

About 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146293330) has the molecular formula C30H30F3N7O and a molecular weight of 561.61 g/mol. Its IUPAC name is 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146293330
• Molecular Formula: C30H30F3N7O
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.25
• IUPAC Name: 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cn(C)c2ncnc(N)c12
• InChI: InChI=1S/C30H30F3N7O/c1-19-4-5-21(14-20(19)6-7-23-16-39(3)28-26(23)27(34)35-18-36-28)29(41)37-24-9-8-22(25(15-24)30(31,32)33)17-40-12-10-38(2)11-13-40/h4-5,8-9,14-16,18H,10-13,17H2,1-3H3,(H,37,41)(H2,34,35,36)
• InChIKey: JBMBNRRDIVXXLR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146293330) is 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cn(C)c2ncnc(N)c12.

What is the InChIKey of 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JBMBNRRDIVXXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O/c1-19-4-5-21(14-20(19)6-7-23-16-39(3)28-26(23)27(34)35-18-36-28)29(41)37-24-9-8-22(25(15-24)30(31,32)33)17-40-12-10-38(2)11-13-40/h4-5,8-9,14-16,18H,10-13,17H2,1-3H3,(H,37,41)(H2,34,35,36).

What are the key properties of 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 561.61 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146293330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).