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

C25H25FN6O3 — CID 90133997

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

tert-butyl 2-[2-amino-5-[2-(3-amino-4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 90133997) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-(3-amino-4-fluorophenyl)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-amino-5-[2-(3-amino-4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 90133997
• Molecular Formula: C25H25FN6O3
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.20
• IUPAC Name: tert-butyl 2-[2-amino-5-[2-(3-amino-4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: Cn1c(-c2nc(N)ncc2C#Cc2ccc(F)c(N)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
• InChI: InChI=1S/C25H25FN6O3/c1-25(2,3)35-24(34)32-10-9-19-16(22(32)33)12-20(31(19)4)21-15(13-29-23(28)30-21)7-5-14-6-8-17(26)18(27)11-14/h6,8,11-13H,9-10,27H2,1-4H3,(H2,28,29,30)
• InChIKey: CWFUSMQVYZLFJX-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 129.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[2-(3-amino-4-fluorophenyl)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-amino-5-[2-(3-amino-4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 90133997) is tert-butyl 2-[2-amino-5-[2-(3-amino-4-fluorophenyl)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-amino-5-[2-(3-amino-4-fluorophenyl)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-amino-5-[2-(3-amino-4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is Cn1c(-c2nc(N)ncc2C#Cc2ccc(F)c(N)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.

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

The InChIKey is CWFUSMQVYZLFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-25(2,3)35-24(34)32-10-9-19-16(22(32)33)12-20(31(19)4)21-15(13-29-23(28)30-21)7-5-14-6-8-17(26)18(27)11-14/h6,8,11-13H,9-10,27H2,1-4H3,(H2,28,29,30).

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

tert-butyl 2-[2-amino-5-[2-(3-amino-4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-amino-5-[2-(3-amino-4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 90133997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).