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

C82H97IN20O14Si — CID 160521550

About tert-butyl 2-(2-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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 160521550) has the molecular formula C82H97IN20O14Si and a molecular weight of 1741.79 g/mol. Its IUPAC name is tert-butyl 2-(2-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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: 160521550
• Molecular Formula: C82H97IN20O14Si
• Molecular Weight: 1741.79 g/mol
• Exact Mass: 1740.63
• IUPAC Name: tert-butyl 2-(2-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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(C)C(C)=O)nc1-c1cc2c(n1C)CCN(C(=O)OC(C)(C)C)C2=O.C#Cc1cnc(NC(C)=O)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.Cn1c(-c2nc(N)ncc2I)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
• InChI: InChI=1S/C22H25N5O4.C22H29N5O3Si.C21H23N5O4.C17H20IN5O3/c1-8-14-12-23-20(25(6)13(2)28)24-18(14)17-11-15-16(26(17)7)9-10-27(19(15)29)21(30)31-22(3,4)5;1-22(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;1-7-13-11-22-19(23-12(2)27)24-17(13)16-10-14-15(25(16)6)8-9-26(18(14)28)20(29)30-21(3,4)5;1-17(2,3)26-16(25)23-6-5-11-9(14(23)24)7-12(22(11)4)13-10(18)8-20-15(19)21-13/h1,11-12H,9-10H2,2-7H3;12-13H,8,10H2,1-7H3,(H2,23,24,25);1,10-11H,8-9H2,2-6H3,(H,22,23,24,27);7-8H,5-6H2,1-4H3,(H2,19,20,21)
• InChIKey: QUIMTCQPCADZDN-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 410.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 6
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.79
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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 160521550) is tert-butyl 2-(2-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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(C)C(C)=O)nc1-c1cc2c(n1C)CCN(C(=O)OC(C)(C)C)C2=O.C#Cc1cnc(NC(C)=O)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.Cn1c(-c2nc(N)ncc2I)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.

What is the InChIKey of tert-butyl 2-(2-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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 QUIMTCQPCADZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4.C22H29N5O3Si.C21H23N5O4.C17H20IN5O3/c1-8-14-12-23-20(25(6)13(2)28)24-18(14)17-11-15-16(26(17)7)9-10-27(19(15)29)21(30)31-22(3,4)5;1-22(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;1-7-13-11-22-19(23-12(2)27)24-17(13)16-10-14-15(25(16)6)8-9-26(18(14)28)20(29)30-21(3,4)5;1-17(2,3)26-16(25)23-6-5-11-9(14(23)24)7-12(22(11)4)13-10(18)8-20-15(19)21-13/h1,11-12H,9-10H2,2-7H3;12-13H,8,10H2,1-7H3,(H2,23,24,25);1,10-11H,8-9H2,2-6H3,(H,22,23,24,27);7-8H,5-6H2,1-4H3,(H2,19,20,21).

What are the key properties of tert-butyl 2-(2-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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 1741.79 g/mol, XLogP of 10.56, 6 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-acetamido-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-[2-[acetyl(methyl)amino]-5-ethynylpyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-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 160521550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).