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

C35H36F3N7O2 — CID 146291092

About 3-[2-[4-amino-7-(4-oxocyclohexyl)pyrrolo[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-(4-oxocyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146291092) has the molecular formula C35H36F3N7O2 and a molecular weight of 643.71 g/mol. Its IUPAC name is 3-[2-[4-amino-7-(4-oxocyclohexyl)pyrrolo[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-(4-oxocyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146291092
• Molecular Formula: C35H36F3N7O2
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.29
• IUPAC Name: 3-[2-[4-amino-7-(4-oxocyclohexyl)pyrrolo[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(C2CCC(=O)CC2)c2ncnc(N)c12
• InChI: InChI=1S/C35H36F3N7O2/c1-22-3-4-24(34(47)42-27-8-7-25(30(18-27)35(36,37)38)19-44-15-13-43(2)14-16-44)17-23(22)5-6-26-20-45(28-9-11-29(46)12-10-28)33-31(26)32(39)40-21-41-33/h3-4,7-8,17-18,20-21,28H,9-16,19H2,1-2H3,(H,42,47)(H2,39,40,41)
• InChIKey: JZRRILIWMSKKQS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-oxocyclohexyl)pyrrolo[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-(4-oxocyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146291092) is 3-[2-[4-amino-7-(4-oxocyclohexyl)pyrrolo[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-(4-oxocyclohexyl)pyrrolo[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-(4-oxocyclohexyl)pyrrolo[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(C2CCC(=O)CC2)c2ncnc(N)c12.

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

The InChIKey is JZRRILIWMSKKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O2/c1-22-3-4-24(34(47)42-27-8-7-25(30(18-27)35(36,37)38)19-44-15-13-43(2)14-16-44)17-23(22)5-6-26-20-45(28-9-11-29(46)12-10-28)33-31(26)32(39)40-21-41-33/h3-4,7-8,17-18,20-21,28H,9-16,19H2,1-2H3,(H,42,47)(H2,39,40,41).

What are the key properties of 3-[2-[4-amino-7-(4-oxocyclohexyl)pyrrolo[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-(4-oxocyclohexyl)pyrrolo[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 643.71 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-amino-7-(4-oxocyclohexyl)pyrrolo[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 146291092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).