5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C26H34N6O6 — CID 137450539

About 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 137450539) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 137450539
• Molecular Formula: C26H34N6O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.25
• IUPAC Name: 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: COC1(C)CCC(n2cccc(Nc3cc(N(C)C(=O)OC(C)(C)C)n4ncc(C(=O)O)c4n3)c2=O)CC1
• InChI: InChI=1S/C26H34N6O6/c1-25(2,3)38-24(36)30(5)20-14-19(29-21-17(23(34)35)15-27-32(20)21)28-18-8-7-13-31(22(18)33)16-9-11-26(4,37-6)12-10-16/h7-8,13-16H,9-12H2,1-6H3,(H,28,29)(H,34,35)
• InChIKey: RDBOFSDQWMTSJI-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 140.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 137450539) is 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is COC1(C)CCC(n2cccc(Nc3cc(N(C)C(=O)OC(C)(C)C)n4ncc(C(=O)O)c4n3)c2=O)CC1.

What is the InChIKey of 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is RDBOFSDQWMTSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O6/c1-25(2,3)38-24(36)30(5)20-14-19(29-21-17(23(34)35)15-27-32(20)21)28-18-8-7-13-31(22(18)33)16-9-11-26(4,37-6)12-10-16/h7-8,13-16H,9-12H2,1-6H3,(H,28,29)(H,34,35).

What are the key properties of 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 526.59 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-methoxy-4-methylcyclohexyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 137450539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).