2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C36H36F4N8O2 — CID 75201934

About 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 75201934) has the molecular formula C36H36F4N8O2 and a molecular weight of 688.73 g/mol. Its IUPAC name is 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 75201934
• Molecular Formula: C36H36F4N8O2
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.29
• IUPAC Name: 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
• SMILES: CNc1ncc(C#Cc2cc(CC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2F)c(-c2cc3c(n2C)CCNC3=O)n1
• InChI: InChI=1S/C36H36F4N8O2/c1-41-35-43-20-24(33(45-35)31-19-27-30(47(31)3)10-11-42-34(27)50)6-5-23-16-22(4-9-29(23)37)17-32(49)44-26-8-7-25(28(18-26)36(38,39)40)21-48-14-12-46(2)13-15-48/h4,7-9,16,18-20H,10-15,17,21H2,1-3H3,(H,42,50)(H,44,49)(H,41,43,45)
• InChIKey: PGCXDNVGIVCHDW-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 107.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
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 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 75201934) is 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CNc1ncc(C#Cc2cc(CC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2F)c(-c2cc3c(n2C)CCNC3=O)n1.

What is the InChIKey of 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is PGCXDNVGIVCHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F4N8O2/c1-41-35-43-20-24(33(45-35)31-19-27-30(47(31)3)10-11-42-34(27)50)6-5-23-16-22(4-9-29(23)37)17-32(49)44-26-8-7-25(28(18-26)36(38,39)40)21-48-14-12-46(2)13-15-48/h4,7-9,16,18-20H,10-15,17,21H2,1-3H3,(H,42,50)(H,44,49)(H,41,43,45).

What are the key properties of 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?

2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 688.73 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 75201934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).