[2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone

C33H33N9O3 — CID 123677688

About [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone

[2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone (PubChem CID 123677688) has the molecular formula C33H33N9O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone.

Molecular Properties

• Compound Name: [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone
• PubChem CID: 123677688
• Molecular Formula: C33H33N9O3
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.27
• IUPAC Name: [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone
• SMILES: COCCOc1n[nH]c(C(=O)N2C3CCC34C(c3nc5c(-c6ccc(-c7ccccc7)nc6)cnn5c(N)c3C3CC3)CC24)n1
• InChI: InChI=1S/C33H33N9O3/c1-44-13-14-45-32-38-29(39-40-32)31(43)41-24-11-12-33(24)22(15-25(33)41)27-26(19-7-8-19)28(34)42-30(37-27)21(17-36-42)20-9-10-23(35-16-20)18-5-3-2-4-6-18/h2-6,9-10,16-17,19,22,24-25H,7-8,11-15,34H2,1H3,(H,38,39,40)
• InChIKey: RSDVNTRWZHUVCY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 149.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone?

The IUPAC name of [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone (CID 123677688) is [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone.

What is the SMILES notation for [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone?

The canonical SMILES for [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone is COCCOc1n[nH]c(C(=O)N2C3CCC34C(c3nc5c(-c6ccc(-c7ccccc7)nc6)cnn5c(N)c3C3CC3)CC24)n1.

What is the InChIKey of [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone?

The InChIKey is RSDVNTRWZHUVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N9O3/c1-44-13-14-45-32-38-29(39-40-32)31(43)41-24-11-12-33(24)22(15-25(33)41)27-26(19-7-8-19)28(34)42-30(37-27)21(17-36-42)20-9-10-23(35-16-20)18-5-3-2-4-6-18/h2-6,9-10,16-17,19,22,24-25H,7-8,11-15,34H2,1H3,(H,38,39,40).

What are the key properties of [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone?

[2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone has a molecular weight of 603.69 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-amino-6-cyclopropyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-5-azatricyclo[4.2.0.01,4]octan-5-yl]-[3-(2-methoxyethoxy)-1H-1,2,4-triazol-5-yl]methanone is sourced from PubChem (CID 123677688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).