tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H26N4O4 — CID 171941729

IUPACtert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc2ncc(C(=O)C3CC4COCC(C3)N4C(=O)OC(C)(C)C)cn2n1
InChIInChI=1S/C20H26N4O4/c1-12-5-17-21-8-14(9-23(17)22-12)18(25)13-6-15-10-27-11-16(7-13)24(15)19(26)28-20(2,3)4/h5,8-9,13,15-16H,6-7,10-11H2,1-4H3
InChIKeyJHNUZPOAOSTGFS-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171941729) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171941729
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Nametert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc2ncc(C(=O)C3CC4COCC(C3)N4C(=O)OC(C)(C)C)cn2n1
InChIInChI=1S/C20H26N4O4/c1-12-5-17-21-8-14(9-23(17)22-12)18(25)13-6-15-10-27-11-16(7-13)24(15)19(26)28-20(2,3)4/h5,8-9,13,15-16H,6-7,10-11H2,1-4H3
InChIKeyJHNUZPOAOSTGFS-UHFFFAOYSA-N
XLogP2.63
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[2-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetyl]piperidine-1-carboxylate
CID 58207059
3-[1-(2,7-Dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3588691
7-Methyl-6-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}pyrazolo[1,5-a]pyrimidine
CID 56862025
tert-Butyl 4-(6-formylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 66521673
[(2R)-2-(4-methylpentyl)morpholin-4-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 95402325
[(2S)-2-(4-methylpentyl)morpholin-4-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 95402326
N,N-dimethyl-7-[1-(oxane-4-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110100947
N,N-dimethyl-7-[1-(oxane-4-carbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110101043
N,N-dimethyl-7-[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 125007166
N,N-dimethyl-7-[(3R)-1-(oxane-4-carbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 125007167
Tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941708
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941717

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171941729) is tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc2ncc(C(=O)C3CC4COCC(C3)N4C(=O)OC(C)(C)C)cn2n1.
What is the InChIKey of tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is JHNUZPOAOSTGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12-5-17-21-8-14(9-23(17)22-12)18(25)13-6-15-10-27-11-16(7-13)24(15)19(26)28-20(2,3)4/h5,8-9,13,15-16H,6-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171941729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).