tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C43H47F3N8O5 — CID 118452023

About tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118452023) has the molecular formula C43H47F3N8O5 and a molecular weight of 812.89 g/mol. Its IUPAC name is tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 118452023
• Molecular Formula: C43H47F3N8O5
• Molecular Weight: 812.89 g/mol
• Exact Mass: 812.36
• IUPAC Name: tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: CC(=O)N(C)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c(-c2cc3c(n2C)CCN(C(=O)OC(C)(C)C)C3=O)n1
• InChI: InChI=1S/C43H47F3N8O5/c1-26-9-10-29(38(56)48-32-14-13-31(34(22-32)43(44,45)46)25-53-19-17-50(6)18-20-53)21-28(26)11-12-30-24-47-40(51(7)27(2)55)49-37(30)36-23-33-35(52(36)8)15-16-54(39(33)57)41(58)59-42(3,4)5/h9-10,13-14,21-24H,15-20,25H2,1-8H3,(H,48,56)
• InChIKey: UJTKYRZBIRRYLV-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 133.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.89
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118452023) is tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CC(=O)N(C)c1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c(-c2cc3c(n2C)CCN(C(=O)OC(C)(C)C)C3=O)n1.

What is the InChIKey of tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is UJTKYRZBIRRYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F3N8O5/c1-26-9-10-29(38(56)48-32-14-13-31(34(22-32)43(44,45)46)25-53-19-17-50(6)18-20-53)21-28(26)11-12-30-24-47-40(51(7)27(2)55)49-37(30)36-23-33-35(52(36)8)15-16-54(39(33)57)41(58)59-42(3,4)5/h9-10,13-14,21-24H,15-20,25H2,1-8H3,(H,48,56).

What are the key properties of tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 812.89 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[acetyl(methyl)amino]-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118452023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).