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

C41H50N10O6Si — CID 157284420

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

tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 157284420) has the molecular formula C41H50N10O6Si and a molecular weight of 807.00 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)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-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 157284420
• Molecular Formula: C41H50N10O6Si
• Molecular Weight: 807.00 g/mol
• Exact Mass: 806.37
• IUPAC Name: tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: C#Cc1cnc(N)nc1-c1cc2c(n1C)CCN(C(=O)OC(C)(C)C)C2=O.Cn1c(-c2nc(N)ncc2C#C[Si](C)(C)C)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
• InChI: InChI=1S/C22H29N5O3Si.C19H21N5O3/c1-22(2,3)30-21(29)27-10-8-16-15(19(27)28)12-17(26(16)4)18-14(9-11-31(5,6)7)13-24-20(23)25-18;1-6-11-10-21-17(20)22-15(11)14-9-12-13(23(14)5)7-8-24(16(12)25)18(26)27-19(2,3)4/h12-13H,8,10H2,1-7H3,(H2,23,24,25);1,9-10H,7-8H2,2-5H3,(H2,20,21,22)
• InChIKey: BAAZDIARWMPHBB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 206.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.00
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)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-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 157284420) is tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)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-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)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-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is C#Cc1cnc(N)nc1-c1cc2c(n1C)CCN(C(=O)OC(C)(C)C)C2=O.Cn1c(-c2nc(N)ncc2C#C[Si](C)(C)C)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.

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

The InChIKey is BAAZDIARWMPHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3Si.C19H21N5O3/c1-22(2,3)30-21(29)27-10-8-16-15(19(27)28)12-17(26(16)4)18-14(9-11-31(5,6)7)13-24-20(23)25-18;1-6-11-10-21-17(20)22-15(11)14-9-12-13(23(14)5)7-8-24(16(12)25)18(26)27-19(2,3)4/h12-13H,8,10H2,1-7H3,(H2,23,24,25);1,9-10H,7-8H2,2-5H3,(H2,20,21,22).

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

tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 807.00 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-amino-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 157284420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).