tert-butyl 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

C30H39FN8O4 — CID 25261871

About tert-butyl 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

tert-butyl 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 25261871) has the molecular formula C30H39FN8O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is tert-butyl 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: tert-butyl 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: 25261871
• Molecular Formula: C30H39FN8O4
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.31
• IUPAC Name: tert-butyl 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)(C)OC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
• InChI: InChI=1S/C30H39FN8O4/c1-30(2,3)43-29(41)37-14-10-21(11-15-37)39-27-24(16-33-39)26(38-17-22-8-9-23(18-38)42-22)35-25(36-27)19-4-6-20(7-5-19)34-28(40)32-13-12-31/h4-7,16,21-23H,8-15,17-18H2,1-3H3,(H2,32,34,40)
• InChIKey: ZXCQAXLUYKCYPH-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 tert-butyl 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 25261871) is tert-butyl 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 tert-butyl 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 tert-butyl 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)(C)OC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1.

What is the InChIKey of tert-butyl 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 ZXCQAXLUYKCYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN8O4/c1-30(2,3)43-29(41)37-14-10-21(11-15-37)39-27-24(16-33-39)26(38-17-22-8-9-23(18-38)42-22)35-25(36-27)19-4-6-20(7-5-19)34-28(40)32-13-12-31/h4-7,16,21-23H,8-15,17-18H2,1-3H3,(H2,32,34,40).

What are the key properties of tert-butyl 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?

tert-butyl 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 594.69 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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 25261871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).