tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H27N5O2 — CID 71128512

IUPACtert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(c1cc(N)n3nccc3n1)C2
InChIInChI=1S/C19H27N5O2/c1-19(2,3)26-18(25)23-13-5-4-6-14(23)10-12(9-13)15-11-16(20)24-17(22-15)7-8-21-24/h7-8,11-14H,4-6,9-10,20H2,1-3H3
InChIKeyOCCKALJIXKZATP-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 71128512) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID71128512
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Nametert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(c1cc(N)n3nccc3n1)C2
InChIInChI=1S/C19H27N5O2/c1-19(2,3)26-18(25)23-13-5-4-6-14(23)10-12(9-13)15-11-16(20)24-17(22-15)7-8-21-24/h7-8,11-14H,4-6,9-10,20H2,1-3H3
InChIKeyOCCKALJIXKZATP-UHFFFAOYSA-N
XLogP3.35
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 71128512) is tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(c1cc(N)n3nccc3n1)C2.
What is the InChIKey of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OCCKALJIXKZATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-19(2,3)26-18(25)23-13-5-4-6-14(23)10-12(9-13)15-11-16(20)24-17(22-15)7-8-21-24/h7-8,11-14H,4-6,9-10,20H2,1-3H3.
What are the key properties of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 71128512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).