1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

C21H29N5O2 — CID 66732575

IUPAC1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCCCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCC4)C3)cnc21
InChIInChI=1S/C21H29N5O2/c1-2-3-9-26-20-17(14-23-26)19(24-15-5-10-27-11-6-15)16(13-22-20)18-12-21(28-25-18)7-4-8-21/h13-15H,2-12H2,1H3,(H,22,24)
InChIKeyXQRAHBXMZNTQMW-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.87
Rot. Bonds6

About 1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 66732575) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID66732575
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCCCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCC4)C3)cnc21
InChIInChI=1S/C21H29N5O2/c1-2-3-9-26-20-17(14-23-26)19(24-15-5-10-27-11-6-15)16(13-22-20)18-12-21(28-25-18)7-4-8-21/h13-15H,2-12H2,1H3,(H,22,24)
InChIKeyXQRAHBXMZNTQMW-UHFFFAOYSA-N
XLogP3.87
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (CID 66732575) is 1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for 1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is CCCCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCC4)C3)cnc21.
What is the InChIKey of 1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is XQRAHBXMZNTQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-2-3-9-26-20-17(14-23-26)19(24-15-5-10-27-11-6-15)16(13-22-20)18-12-21(28-25-18)7-4-8-21/h13-15H,2-12H2,1H3,(H,22,24).
What are the key properties of 1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?
1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 383.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 66732575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).