propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C28H36N8O4 — CID 25260913

About propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 25260913) has the molecular formula C28H36N8O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 25260913
• Molecular Formula: C28H36N8O4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.29
• IUPAC Name: propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC(C)C)CC4)c3n2)cc1
• InChI: InChI=1S/C28H36N8O4/c1-17(2)39-28(38)34-12-10-20(11-13-34)36-26-23(14-30-36)25(35-15-21-8-9-22(16-35)40-21)32-24(33-26)18-4-6-19(7-5-18)31-27(37)29-3/h4-7,14,17,20-22H,8-13,15-16H2,1-3H3,(H2,29,31,37)
• InChIKey: RVLKZQZKANYURC-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 25260913) is propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC(C)C)CC4)c3n2)cc1.

What is the InChIKey of propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is RVLKZQZKANYURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4/c1-17(2)39-28(38)34-12-10-20(11-13-34)36-26-23(14-30-36)25(35-15-21-8-9-22(16-35)40-21)32-24(33-26)18-4-6-19(7-5-18)31-27(37)29-3/h4-7,14,17,20-22H,8-13,15-16H2,1-3H3,(H2,29,31,37).

What are the key properties of propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 548.65 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25260913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).