tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C33H39N9O4 — CID 25262024

About tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 25262024) has the molecular formula C33H39N9O4 and a molecular weight of 625.73 g/mol. Its IUPAC name is tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 25262024
• Molecular Formula: C33H39N9O4
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.31
• IUPAC Name: tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
• InChI: InChI=1S/C33H39N9O4/c1-33(2,3)46-32(44)40-15-12-24(13-16-40)42-30-27(18-35-42)29(41-19-25-10-11-26(20-41)45-25)38-28(39-30)21-6-8-22(9-7-21)36-31(43)37-23-5-4-14-34-17-23/h4-9,14,17-18,24-26H,10-13,15-16,19-20H2,1-3H3,(H2,36,37,43)
• InChIKey: YEAJWKDUTFGREI-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 139.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 25262024) is tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1.

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

The InChIKey is YEAJWKDUTFGREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O4/c1-33(2,3)46-32(44)40-15-12-24(13-16-40)42-30-27(18-35-42)29(41-19-25-10-11-26(20-41)45-25)38-28(39-30)21-6-8-22(9-7-21)36-31(43)37-23-5-4-14-34-17-23/h4-9,14,17-18,24-26H,10-13,15-16,19-20H2,1-3H3,(H2,36,37,43).

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

tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 625.73 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-[4-(pyridin-3-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25262024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).