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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N)n3ncc(-c4ccc(C5=C(F)CCC=C5)nc4)c3n1)C2
InChIInChI=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
InChIKeyILNKFSRLMGWRCP-UHFFFAOYSA-N
MW516.62 g/mol
LogP6.05
Rot. Bonds3

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 NameTert-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 CID121366916
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(c1cc(N)n3ncc(-c4ccc(C5=C(F)CCC=C5)nc4)c3n1)C2
InChIInChI=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
InChIKeyILNKFSRLMGWRCP-UHFFFAOYSA-N
XLogP6.05
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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).

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