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

C21H28N4O3 — CID 171941719

IUPACtert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc2ncc(C(=O)C3CC4CCCC(C3)N4C(=O)OC(C)(C)C)cn2n1
InChIInChI=1S/C21H28N4O3/c1-13-8-18-22-11-15(12-24(18)23-13)19(26)14-9-16-6-5-7-17(10-14)25(16)20(27)28-21(2,3)4/h8,11-12,14,16-17H,5-7,9-10H2,1-4H3
InChIKeyCVXRZWPRPDGTDW-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.79
Rot. Bonds2

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

tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171941719) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171941719
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc2ncc(C(=O)C3CC4CCCC(C3)N4C(=O)OC(C)(C)C)cn2n1
InChIInChI=1S/C21H28N4O3/c1-13-8-18-22-11-15(12-24(18)23-13)19(26)14-9-16-6-5-7-17(10-14)25(16)20(27)28-21(2,3)4/h8,11-12,14,16-17H,5-7,9-10H2,1-4H3
InChIKeyCVXRZWPRPDGTDW-UHFFFAOYSA-N
XLogP3.79
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3,5-Dimethylpiperidino)(6,7,8,9,10,11-hexahydrocycloocta[e]pyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 20919421
7-[1-(2-cyclohexylacetyl)piperidin-2-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110110151
2-(1-(Tert-butoxycarbonyl)piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 57899693
Tert-butyl 4-[2-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)acetyl]piperidine-1-carboxylate
CID 58207059
Tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71128512
tert-butyl 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 167436055
Tert-butyl 3-(3-acetyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 167436132
3-(3-Acetyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylic acid
CID 174191780
3-(3-Acetyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylic acid
CID 175378482
3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 175378512
3-[3-[3-(Dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 175378514
3-[1-(2,7-Dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 23737226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171941719) is tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc2ncc(C(=O)C3CC4CCCC(C3)N4C(=O)OC(C)(C)C)cn2n1.
What is the InChIKey of tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is CVXRZWPRPDGTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13-8-18-22-11-15(12-24(18)23-13)19(26)14-9-16-6-5-7-17(10-14)25(16)20(27)28-21(2,3)4/h8,11-12,14,16-17H,5-7,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171941719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).