tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate

C23H31N5O3 — CID 66732708

IUPACtert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate
SMILESCCn1ncc2c(NC3CC(C(=O)OC(C)(C)C)C3)c(C3=NOC4(CCC4)C3)cnc21
InChIInChI=1S/C23H31N5O3/c1-5-28-20-17(13-25-28)19(26-15-9-14(10-15)21(29)30-22(2,3)4)16(12-24-20)18-11-23(31-27-18)7-6-8-23/h12-15H,5-11H2,1-4H3,(H,24,26)
InChIKeyVANMLOQVHLLDAK-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate

tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate (PubChem CID 66732708) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate
PubChem CID66732708
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Nametert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate
SMILESCCn1ncc2c(NC3CC(C(=O)OC(C)(C)C)C3)c(C3=NOC4(CCC4)C3)cnc21
InChIInChI=1S/C23H31N5O3/c1-5-28-20-17(13-25-28)19(26-15-9-14(10-15)21(29)30-22(2,3)4)16(12-24-20)18-11-23(31-27-18)7-6-8-23/h12-15H,5-11H2,1-4H3,(H,24,26)
InChIKeyVANMLOQVHLLDAK-UHFFFAOYSA-N
XLogP4.03
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 25106578
N-cyclohexyl-1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66732523
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
CID 86647605
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxamide
CID 66732619
4-[[1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-one
CID 66732777
4-[[1-ethyl-5-(8-methoxy-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 66732706
3-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-N-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-8-amine
CID 66732731
3-[[5-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 25069420
methyl 7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylate
CID 25106842
N-(1-cyclopentylpiperidin-4-yl)-1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 66733050
N-[7-[4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]acetamide
CID 66732925
7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylic acid
CID 66733084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate (CID 66732708) is tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate is CCn1ncc2c(NC3CC(C(=O)OC(C)(C)C)C3)c(C3=NOC4(CCC4)C3)cnc21.
What is the InChIKey of tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate?
The InChIKey is VANMLOQVHLLDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-5-28-20-17(13-25-28)19(26-15-9-14(10-15)21(29)30-22(2,3)4)16(12-24-20)18-11-23(31-27-18)7-6-8-23/h12-15H,5-11H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate?
tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 66732708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).