5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine

C19H24N8O — CID 58514335

IUPAC5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCCC(C)n1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C19H24N8O/c1-3-11(2)27-17-15(8-23-27)16(12-6-21-18(20)22-7-12)24-19(25-17)26-9-13-4-5-14(10-26)28-13/h6-8,11,13-14H,3-5,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyYBYFWMNCXMVZCM-UHFFFAOYSA-N
MW380.46 g/mol
LogP2.20
Rot. Bonds4

About 5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 58514335) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is 5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID58514335
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCCC(C)n1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C19H24N8O/c1-3-11(2)27-17-15(8-23-27)16(12-6-21-18(20)22-7-12)24-19(25-17)26-9-13-4-5-14(10-26)28-13/h6-8,11,13-14H,3-5,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyYBYFWMNCXMVZCM-UHFFFAOYSA-N
XLogP2.20
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 58514335) is 5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine is CCC(C)n1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21.
What is the InChIKey of 5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is YBYFWMNCXMVZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O/c1-3-11(2)27-17-15(8-23-27)16(12-6-21-18(20)22-7-12)24-19(25-17)26-9-13-4-5-14(10-26)28-13/h6-8,11,13-14H,3-5,9-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 380.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-butan-2-yl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 58514335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).