tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H33FN6O2 — CID 121366916

About tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 121366916) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 121366916
• Molecular Formula: C29H33FN6O2
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.26
• IUPAC Name: tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N)n3ncc(-c4ccc(C5=C(F)CCC=C5)nc4)c3n1)C2
• InChI: InChI=1S/C29H33FN6O2/c1-29(2,3)38-28(37)35-19-9-10-20(35)13-18(12-19)25-14-26(31)36-27(34-25)22(16-33-36)17-8-11-24(32-15-17)21-6-4-5-7-23(21)30/h4,6,8,11,14-16,18-20H,5,7,9-10,12-13,31H2,1-3H3
• InChIKey: ILNKFSRLMGWRCP-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 121366916) is tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N)n3ncc(-c4ccc(C5=C(F)CCC=C5)nc4)c3n1)C2.

What is the InChIKey of tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ILNKFSRLMGWRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-29(2,3)38-28(37)35-19-9-10-20(35)13-18(12-19)25-14-26(31)36-27(34-25)22(16-33-36)17-8-11-24(32-15-17)21-6-4-5-7-23(21)30/h4,6,8,11,14-16,18-20H,5,7,9-10,12-13,31H2,1-3H3.

What are the key properties of tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 121366916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).