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

C29H37FN8O4 — CID 25261233

About propan-2-yl 4-[6-[4-(2-fluoroethylcarbamoylamino)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-(2-fluoroethylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 25261233) has the molecular formula C29H37FN8O4 and a molecular weight of 580.67 g/mol. Its IUPAC name is propan-2-yl 4-[6-[4-(2-fluoroethylcarbamoylamino)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-(2-fluoroethylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 25261233
• Molecular Formula: C29H37FN8O4
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.29
• IUPAC Name: propan-2-yl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
• InChI: InChI=1S/C29H37FN8O4/c1-18(2)41-29(40)36-13-9-21(10-14-36)38-27-24(15-32-38)26(37-16-22-7-8-23(17-37)42-22)34-25(35-27)19-3-5-20(6-4-19)33-28(39)31-12-11-30/h3-6,15,18,21-23H,7-14,16-17H2,1-2H3,(H2,31,33,39)
• InChIKey: DOXVKYODDWHSHW-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	4.13
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-(2-fluoroethylcarbamoylamino)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-(2-fluoroethylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 25261233) is propan-2-yl 4-[6-[4-(2-fluoroethylcarbamoylamino)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-(2-fluoroethylcarbamoylamino)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-(2-fluoroethylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1.

What is the InChIKey of propan-2-yl 4-[6-[4-(2-fluoroethylcarbamoylamino)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 DOXVKYODDWHSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O4/c1-18(2)41-29(40)36-13-9-21(10-14-36)38-27-24(15-32-38)26(37-16-22-7-8-23(17-37)42-22)34-25(35-27)19-3-5-20(6-4-19)33-28(39)31-12-11-30/h3-6,15,18,21-23H,7-14,16-17H2,1-2H3,(H2,31,33,39).

What are the key properties of propan-2-yl 4-[6-[4-(2-fluoroethylcarbamoylamino)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-(2-fluoroethylcarbamoylamino)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 580.67 g/mol, XLogP of 4.13, 7 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-(2-fluoroethylcarbamoylamino)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 25261233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).