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

C94H95F6N17O6 — CID 160778740

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

3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(3-methylphenyl)benzamide;3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-[3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 160778740) has the molecular formula C94H95F6N17O6 and a molecular weight of 1672.89 g/mol. Its IUPAC name is 3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(3-methylphenyl)benzamide;3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-[3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(3-methylphenyl)benzamide;3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-[3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 160778740
• Molecular Formula: C94H95F6N17O6
• Molecular Weight: 1672.89 g/mol
• Exact Mass: 1671.76
• IUPAC Name: 3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(3-methylphenyl)benzamide;3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-[3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1cn(C2CCC(O)CC2)c2ncnc(N)c12.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cn(C2CCC(O)CC2)c2ncnc(N)c12.Cc1cccc(NC(=O)c2ccc(C)c(C#Cc3cn(C4CCC(O)CC4)c4ncnc(N)c34)c2)c1
• InChI: InChI=1S/C35H38F3N7O2.C30H28F3N5O2.C29H29N5O2/c1-22-3-8-27(42-34(47)24-5-6-25(30(18-24)35(36,37)38)19-44-15-13-43(2)14-16-44)17-23(22)4-7-26-20-45(28-9-11-29(46)12-10-28)33-31(26)32(39)40-21-41-33;1-17-3-5-20(29(40)37-22-8-4-18(2)25(14-22)30(31,32)33)13-19(17)6-7-21-15-38(23-9-11-24(39)12-10-23)28-26(21)27(34)35-16-36-28;1-18-4-3-5-23(14-18)33-29(36)21-7-6-19(2)20(15-21)8-9-22-16-34(24-10-12-25(35)13-11-24)28-26(22)27(30)31-17-32-28/h3,5-6,8,17-18,20-21,28-29,46H,9-16,19H2,1-2H3,(H,42,47)(H2,39,40,41);3-5,8,13-16,23-24,39H,9-12H2,1-2H3,(H,37,40)(H2,34,35,36);3-7,14-17,24-25,35H,10-13H2,1-2H3,(H,33,36)(H2,30,31,32)
• InChIKey: SAHIGZSANKJMIP-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 324.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1672.89
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of 3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(3-methylphenyl)benzamide;3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-[3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 160778740) is 3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(3-methylphenyl)benzamide;3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-[3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(3-methylphenyl)benzamide;3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-[3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1cn(C2CCC(O)CC2)c2ncnc(N)c12.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cn(C2CCC(O)CC2)c2ncnc(N)c12.Cc1cccc(NC(=O)c2ccc(C)c(C#Cc3cn(C4CCC(O)CC4)c4ncnc(N)c34)c2)c1.

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

The InChIKey is SAHIGZSANKJMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O2.C30H28F3N5O2.C29H29N5O2/c1-22-3-8-27(42-34(47)24-5-6-25(30(18-24)35(36,37)38)19-44-15-13-43(2)14-16-44)17-23(22)4-7-26-20-45(28-9-11-29(46)12-10-28)33-31(26)32(39)40-21-41-33;1-17-3-5-20(29(40)37-22-8-4-18(2)25(14-22)30(31,32)33)13-19(17)6-7-21-15-38(23-9-11-24(39)12-10-23)28-26(21)27(34)35-16-36-28;1-18-4-3-5-23(14-18)33-29(36)21-7-6-19(2)20(15-21)8-9-22-16-34(24-10-12-25(35)13-11-24)28-26(22)27(30)31-17-32-28/h3,5-6,8,17-18,20-21,28-29,46H,9-16,19H2,1-2H3,(H,42,47)(H2,39,40,41);3-5,8,13-16,23-24,39H,9-12H2,1-2H3,(H,37,40)(H2,34,35,36);3-7,14-17,24-25,35H,10-13H2,1-2H3,(H,33,36)(H2,30,31,32).

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

3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(3-methylphenyl)benzamide;3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-[3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1672.89 g/mol, XLogP of 15.75, 11 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-(3-methylphenyl)benzamide;3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-[3-[2-[4-amino-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 160778740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).