3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C118H102F12N24O4 — CID 158789399

About 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 158789399) has the molecular formula C118H102F12N24O4 and a molecular weight of 2148.25 g/mol. Its IUPAC name is 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 158789399
• Molecular Formula: C118H102F12N24O4
• Molecular Weight: 2148.25 g/mol
• Exact Mass: 2146.83
• IUPAC Name: 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CCn1cc(C#Cc2cc(C(=O)Nc3cc(-n4ccc(C)c4)cc(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21.CCn1cc(C#Cc2cc(C(=O)Nc3ccc(CN(C)C)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cn(C(C)C)c5ncnc(N)c45)c3)cc(C(F)(F)F)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cn(C)c5ncnc(N)c45)c3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C31H27F3N6O.C30H25F3N6O.C29H23F3N6O.C28H27F3N6O/c1-18(2)40-16-23(27-28(35)36-17-37-29(27)40)8-7-21-11-22(6-5-20(21)4)30(41)38-25-12-24(31(32,33)34)13-26(14-25)39-10-9-19(3)15-39;1-4-38-16-22(26-27(34)35-17-36-28(26)38)8-7-20-11-21(6-5-19(20)3)29(40)37-24-12-23(30(31,32)33)13-25(14-24)39-10-9-18(2)15-39;1-17-8-9-38(14-17)24-12-22(29(30,31)32)11-23(13-24)36-28(39)20-5-4-18(2)19(10-20)6-7-21-15-37(3)27-25(21)26(33)34-16-35-27;1-5-37-15-21(24-25(32)33-16-34-26(24)37)9-8-18-12-19(7-6-17(18)2)27(38)35-22-11-10-20(14-36(3)4)23(13-22)28(29,30)31/h5-6,9-18H,1-4H3,(H,38,41)(H2,35,36,37);5-6,9-17H,4H2,1-3H3,(H,37,40)(H2,34,35,36);4-5,8-16H,1-3H3,(H,36,39)(H2,33,34,35);6-7,10-13,15-16H,5,14H2,1-4H3,(H,35,38)(H2,32,33,34)
• InChIKey: ISBUAHAASUTUSG-UHFFFAOYSA-N
• XLogP: 23.49
• TPSA: 361.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2148.25
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 158789399) is 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CCn1cc(C#Cc2cc(C(=O)Nc3cc(-n4ccc(C)c4)cc(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21.CCn1cc(C#Cc2cc(C(=O)Nc3ccc(CN(C)C)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cn(C(C)C)c5ncnc(N)c45)c3)cc(C(F)(F)F)c2)c1.Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cn(C)c5ncnc(N)c45)c3)cc(C(F)(F)F)c2)c1.

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

The InChIKey is ISBUAHAASUTUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O.C30H25F3N6O.C29H23F3N6O.C28H27F3N6O/c1-18(2)40-16-23(27-28(35)36-17-37-29(27)40)8-7-21-11-22(6-5-20(21)4)30(41)38-25-12-24(31(32,33)34)13-26(14-25)39-10-9-19(3)15-39;1-4-38-16-22(26-27(34)35-17-36-28(26)38)8-7-20-11-21(6-5-19(20)3)29(40)37-24-12-23(30(31,32)33)13-25(14-24)39-10-9-18(2)15-39;1-17-8-9-38(14-17)24-12-22(29(30,31)32)11-23(13-24)36-28(39)20-5-4-18(2)19(10-20)6-7-21-15-37(3)27-25(21)26(33)34-16-35-27;1-5-37-15-21(24-25(32)33-16-34-26(24)37)9-8-18-12-19(7-6-17(18)2)27(38)35-22-11-10-20(14-36(3)4)23(13-22)28(29,30)31/h5-6,9-18H,1-4H3,(H,38,41)(H2,35,36,37);5-6,9-17H,4H2,1-3H3,(H,37,40)(H2,34,35,36);4-5,8-16H,1-3H3,(H,36,39)(H2,33,34,35);6-7,10-13,15-16H,5,14H2,1-4H3,(H,35,38)(H2,32,33,34).

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

3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2148.25 g/mol, XLogP of 23.49, 16 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158789399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).