[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate

C28H40N6O4 — CID 171798689

About [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate

[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171798689) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 171798689
• Molecular Formula: C28H40N6O4
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.31
• IUPAC Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
• SMILES: C=Cc1cc(NC2C3CCC2CN(C(=O)OC2CCN(C(=O)OC(C)(C)C)C2)C3)n2ncc(C(C)C)c2n1
• InChI: InChI=1S/C28H40N6O4/c1-7-20-12-23(34-25(30-20)22(13-29-34)17(2)3)31-24-18-8-9-19(24)15-33(14-18)26(35)37-21-10-11-32(16-21)27(36)38-28(4,5)6/h7,12-13,17-19,21,24,31H,1,8-11,14-16H2,2-6H3
• InChIKey: LRMCRYLEYQNXPX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 171798689) is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is C=Cc1cc(NC2C3CCC2CN(C(=O)OC2CCN(C(=O)OC(C)(C)C)C2)C3)n2ncc(C(C)C)c2n1.

What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is LRMCRYLEYQNXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-7-20-12-23(34-25(30-20)22(13-29-34)17(2)3)31-24-18-8-9-19(24)15-33(14-18)26(35)37-21-10-11-32(16-21)27(36)38-28(4,5)6/h7,12-13,17-19,21,24,31H,1,8-11,14-16H2,2-6H3.

What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?

[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 524.67 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171798689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).