tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C25H31N5O5 — CID 118452043

About tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118452043) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 118452043
• Molecular Formula: C25H31N5O5
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: C#Cc1cnc(N)nc1-c1cc2c(n1CCOC1CCCCO1)CCN(C(=O)OC(C)(C)C)C2=O
• InChI: InChI=1S/C25H31N5O5/c1-5-16-15-27-23(26)28-21(16)19-14-17-18(29(19)11-13-34-20-8-6-7-12-33-20)9-10-30(22(17)31)24(32)35-25(2,3)4/h1,14-15,20H,6-13H2,2-4H3,(H2,26,27,28)
• InChIKey: UYWZPCZQLLSQFE-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118452043) is tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is C#Cc1cnc(N)nc1-c1cc2c(n1CCOC1CCCCO1)CCN(C(=O)OC(C)(C)C)C2=O.

What is the InChIKey of tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is UYWZPCZQLLSQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-5-16-15-27-23(26)28-21(16)19-14-17-18(29(19)11-13-34-20-8-6-7-12-33-20)9-10-30(22(17)31)24(32)35-25(2,3)4/h1,14-15,20H,6-13H2,2-4H3,(H2,26,27,28).

What are the key properties of tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118452043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).