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

C30H30F3N7O — CID 146293322

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

N-[3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146293322) has the molecular formula C30H30F3N7O and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146293322
• Molecular Formula: C30H30F3N7O
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.25
• IUPAC Name: N-[3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cn(C)c2ncnc(N)c12
• InChI: InChI=1S/C30H30F3N7O/c1-19-4-9-24(14-20(19)5-8-23-16-39(3)28-26(23)27(34)35-18-36-28)37-29(41)21-6-7-22(25(15-21)30(31,32)33)17-40-12-10-38(2)11-13-40/h4,6-7,9,14-16,18H,10-13,17H2,1-3H3,(H,37,41)(H2,34,35,36)
• InChIKey: RHAAPMNNYLTUMP-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 N-[3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146293322) is N-[3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cn(C)c2ncnc(N)c12.

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

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

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

N-[3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)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 N-[3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146293322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).