tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate

C43H38N12O4 — CID 123697146

About tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate

tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate (PubChem CID 123697146) has the molecular formula C43H38N12O4 and a molecular weight of 786.86 g/mol. Its IUPAC name is tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate
• PubChem CID: 123697146
• Molecular Formula: C43H38N12O4
• Molecular Weight: 786.86 g/mol
• Exact Mass: 786.31
• IUPAC Name: tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate
• SMILES: Cc1cn2nc(-c3cc(=O)n4cc(C#CCN(Cc5nc(C)cn6nc(-c7cc(=O)n8cc(C#CCN)ccc8n7)cc56)C(=O)OC(C)(C)C)ccc4n3)cc2c(C)n1
• InChI: InChI=1S/C43H38N12O4/c1-26-21-54-36(28(3)45-26)17-33(49-54)31-19-40(56)53-24-30(12-14-39(53)47-31)10-8-16-51(42(58)59-43(4,5)6)25-35-37-18-34(50-55(37)22-27(2)46-35)32-20-41(57)52-23-29(9-7-15-44)11-13-38(52)48-32/h11-14,17-24H,15-16,25,44H2,1-6H3
• InChIKey: FQMSUYYSMQQFPL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 184.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.86
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate (CID 123697146) is tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate is Cc1cn2nc(-c3cc(=O)n4cc(C#CCN(Cc5nc(C)cn6nc(-c7cc(=O)n8cc(C#CCN)ccc8n7)cc56)C(=O)OC(C)(C)C)ccc4n3)cc2c(C)n1.

What is the InChIKey of tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate?

The InChIKey is FQMSUYYSMQQFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N12O4/c1-26-21-54-36(28(3)45-26)17-33(49-54)31-19-40(56)53-24-30(12-14-39(53)47-31)10-8-16-51(42(58)59-43(4,5)6)25-35-37-18-34(50-55(37)22-27(2)46-35)32-20-41(57)52-23-29(9-7-15-44)11-13-38(52)48-32/h11-14,17-24H,15-16,25,44H2,1-6H3.

What are the key properties of tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate?

tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate has a molecular weight of 786.86 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[7-(3-aminoprop-1-ynyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]methyl]-N-[3-[2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-7-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 123697146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).