methyl 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

C27H33FN8O4 — CID 25261391

About methyl 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

methyl 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 25261391) has the molecular formula C27H33FN8O4 and a molecular weight of 552.61 g/mol. Its IUPAC name is methyl 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: methyl 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: 25261391
• Molecular Formula: C27H33FN8O4
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.26
• IUPAC Name: methyl 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: COC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
• InChI: InChI=1S/C27H33FN8O4/c1-39-27(38)34-12-8-19(9-13-34)36-25-22(14-30-36)24(35-15-20-6-7-21(16-35)40-20)32-23(33-25)17-2-4-18(5-3-17)31-26(37)29-11-10-28/h2-5,14,19-21H,6-13,15-16H2,1H3,(H2,29,31,37)
• InChIKey: VQOAMYUHUCBWFS-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 25261391) is methyl 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 methyl 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 methyl 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 COC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1.

What is the InChIKey of methyl 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 VQOAMYUHUCBWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O4/c1-39-27(38)34-12-8-19(9-13-34)36-25-22(14-30-36)24(35-15-20-6-7-21(16-35)40-20)32-23(33-25)17-2-4-18(5-3-17)31-26(37)29-11-10-28/h2-5,14,19-21H,6-13,15-16H2,1H3,(H2,29,31,37).

What are the key properties of methyl 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?

methyl 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 552.61 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 25261391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).