tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate

C33H41FN8O2 — CID 139310683

About tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 139310683) has the molecular formula C33H41FN8O2 and a molecular weight of 600.74 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate
• PubChem CID: 139310683
• Molecular Formula: C33H41FN8O2
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.33
• IUPAC Name: tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate
• SMILES: Cc1nn(CC23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)c2c1CN(c1nc(-c3ccc(F)cc3)nc3c1cnn3C)CC2
• InChI: InChI=1S/C33H41FN8O2/c1-21-25-19-41(29-24-18-35-40(5)28(24)36-27(37-29)22-6-8-23(34)9-7-22)17-10-26(25)42(39-21)20-32-11-14-33(15-12-32,16-13-32)38-30(43)44-31(2,3)4/h6-9,18H,10-17,19-20H2,1-5H3,(H,38,43)
• InChIKey: JZNDIMWPZRQHDW-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 139310683) is tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1nn(CC23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)c2c1CN(c1nc(-c3ccc(F)cc3)nc3c1cnn3C)CC2.

What is the InChIKey of tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The InChIKey is JZNDIMWPZRQHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O2/c1-21-25-19-41(29-24-18-35-40(5)28(24)36-27(37-29)22-6-8-23(34)9-7-22)17-10-26(25)42(39-21)20-32-11-14-33(15-12-32,16-13-32)38-30(43)44-31(2,3)4/h6-9,18H,10-17,19-20H2,1-5H3,(H,38,43).

What are the key properties of tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate?

tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 600.74 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-[6-(4-fluorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 139310683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).