ethyl 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

C28H35FN8O4 — CID 25262324

About ethyl 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

ethyl 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 25262324) has the molecular formula C28H35FN8O4 and a molecular weight of 566.64 g/mol. Its IUPAC name is ethyl 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: ethyl 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: 25262324
• Molecular Formula: C28H35FN8O4
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.28
• IUPAC Name: ethyl 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: CCOC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
• InChI: InChI=1S/C28H35FN8O4/c1-2-40-28(39)35-13-9-20(10-14-35)37-26-23(15-31-37)25(36-16-21-7-8-22(17-36)41-21)33-24(34-26)18-3-5-19(6-4-18)32-27(38)30-12-11-29/h3-6,15,20-22H,2,7-14,16-17H2,1H3,(H2,30,32,38)
• InChIKey: XYMNBNRKXWAQHM-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 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 25262324) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1.

What is the InChIKey of ethyl 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 XYMNBNRKXWAQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O4/c1-2-40-28(39)35-13-9-20(10-14-35)37-26-23(15-31-37)25(36-16-21-7-8-22(17-36)41-21)33-24(34-26)18-3-5-19(6-4-18)32-27(38)30-12-11-29/h3-6,15,20-22H,2,7-14,16-17H2,1H3,(H2,30,32,38).

What are the key properties of ethyl 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?

ethyl 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 566.64 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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 25262324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).