bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide

C105H100F3N23O4 — CID 158900225

About bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide

bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide (PubChem CID 158900225) has the molecular formula C105H100F3N23O4 and a molecular weight of 1805.11 g/mol. Its IUPAC name is bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide
• PubChem CID: 158900225
• Molecular Formula: C105H100F3N23O4
• Molecular Weight: 1805.11 g/mol
• Exact Mass: 1803.83
• IUPAC Name: bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide
• SMILES: CCn1cc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21.CCn1cc(C#Cc2cc(C(=O)Nc3cccc(C)c3)ccc2C)c2c(N)ncnc21.CCn1cc(C#Cc2cc(C(=O)Nc3cccc(C)c3)ccc2C)c2c(N)ncnc21.CCn1cc(C#Cc2cc(C(=O)Nc3cccc(C)n3)ccc2C)c2c(N)ncnc21
• InChI: InChI=1S/C31H32F3N7O.2C25H23N5O.C24H22N6O/c1-4-41-18-24(27-28(35)36-19-37-29(27)41)8-7-21-15-22(6-5-20(21)2)30(42)38-25-10-9-23(26(16-25)31(32,33)34)17-40-13-11-39(3)12-14-40;2*1-4-30-14-20(22-23(26)27-15-28-24(22)30)11-10-18-13-19(9-8-17(18)3)25(31)29-21-7-5-6-16(2)12-21;1-4-30-13-19(21-22(25)26-14-27-23(21)30)11-10-17-12-18(9-8-15(17)2)24(31)29-20-7-5-6-16(3)28-20/h5-6,9-10,15-16,18-19H,4,11-14,17H2,1-3H3,(H,38,42)(H2,35,36,37);2*5-9,12-15H,4H2,1-3H3,(H,29,31)(H2,26,27,28);5-9,12-14H,4H2,1-3H3,(H2,25,26,27)(H,28,29,31)
• InChIKey: JFIOKNOVGKYUDI-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 362.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1805.11
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide?

The IUPAC name of bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide (CID 158900225) is bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide?

The canonical SMILES for bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide is CCn1cc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21.CCn1cc(C#Cc2cc(C(=O)Nc3cccc(C)c3)ccc2C)c2c(N)ncnc21.CCn1cc(C#Cc2cc(C(=O)Nc3cccc(C)c3)ccc2C)c2c(N)ncnc21.CCn1cc(C#Cc2cc(C(=O)Nc3cccc(C)n3)ccc2C)c2c(N)ncnc21.

What is the InChIKey of bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide?

The InChIKey is JFIOKNOVGKYUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O.2C25H23N5O.C24H22N6O/c1-4-41-18-24(27-28(35)36-19-37-29(27)41)8-7-21-15-22(6-5-20(21)2)30(42)38-25-10-9-23(26(16-25)31(32,33)34)17-40-13-11-39(3)12-14-40;2*1-4-30-14-20(22-23(26)27-15-28-24(22)30)11-10-18-13-19(9-8-17(18)3)25(31)29-21-7-5-6-16(2)12-21;1-4-30-13-19(21-22(25)26-14-27-23(21)30)11-10-17-12-18(9-8-15(17)2)24(31)29-20-7-5-6-16(3)28-20/h5-6,9-10,15-16,18-19H,4,11-14,17H2,1-3H3,(H,38,42)(H2,35,36,37);2*5-9,12-15H,4H2,1-3H3,(H,29,31)(H2,26,27,28);5-9,12-14H,4H2,1-3H3,(H2,25,26,27)(H,28,29,31).

What are the key properties of bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide?

bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide has a molecular weight of 1805.11 g/mol, XLogP of 17.06, 14 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methylphenyl)benzamide);3-[2-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 158900225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).