3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C33H36F3N7O — CID 86291996

About 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 86291996) has the molecular formula C33H36F3N7O and a molecular weight of 603.69 g/mol. Its IUPAC name is 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 86291996
• Molecular Formula: C33H36F3N7O
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.29
• IUPAC Name: 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cn(C(C)C)c5ncnc(N)c45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C33H36F3N7O/c1-5-41-12-14-42(15-13-41)18-25-10-11-27(17-28(25)33(34,35)36)40-32(44)24-7-6-22(4)23(16-24)8-9-26-19-43(21(2)3)31-29(26)30(37)38-20-39-31/h6-7,10-11,16-17,19-21H,5,12-15,18H2,1-4H3,(H,40,44)(H2,37,38,39)
• InChIKey: QBIQHWZIPJSITR-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	5.71
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-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 86291996) is 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

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

The canonical SMILES for 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cn(C(C)C)c5ncnc(N)c45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is QBIQHWZIPJSITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7O/c1-5-41-12-14-42(15-13-41)18-25-10-11-27(17-28(25)33(34,35)36)40-32(44)24-7-6-22(4)23(16-24)8-9-26-19-43(21(2)3)31-29(26)30(37)38-20-39-31/h6-7,10-11,16-17,19-21H,5,12-15,18H2,1-4H3,(H,40,44)(H2,37,38,39).

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

3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 603.69 g/mol, XLogP of 5.71, 6 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-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 86291996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).