1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C27H32N8O2 — CID 123715144

About 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 123715144) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
• PubChem CID: 123715144
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
• SMILES: CCc1c(C2CC3CCC(C2)N3C(=O)CO)nc2c(-c3cnc(-c4ccn(C)n4)c(C)c3)cnn2c1N
• InChI: InChI=1S/C27H32N8O2/c1-4-20-25(16-10-18-5-6-19(11-16)34(18)23(37)14-36)31-27-21(13-30-35(27)26(20)28)17-9-15(2)24(29-12-17)22-7-8-33(3)32-22/h7-9,12-13,16,18-19,36H,4-6,10-11,14,28H2,1-3H3
• InChIKey: MEIQQMYNVYAOAH-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 127.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The IUPAC name of 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 123715144) is 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is CCc1c(C2CC3CCC(C2)N3C(=O)CO)nc2c(-c3cnc(-c4ccn(C)n4)c(C)c3)cnn2c1N.

What is the InChIKey of 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

The InChIKey is MEIQQMYNVYAOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-4-20-25(16-10-18-5-6-19(11-16)34(18)23(37)14-36)31-27-21(13-30-35(27)26(20)28)17-9-15(2)24(29-12-17)22-7-8-33(3)32-22/h7-9,12-13,16,18-19,36H,4-6,10-11,14,28H2,1-3H3.

What are the key properties of 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?

1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 500.61 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-amino-6-ethyl-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 123715144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).