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

C19H24N8O2 — CID 58514299

IUPAC1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C19H24N8O2/c1-19(2,28)10-27-16-14(7-23-27)15(11-5-21-17(20)22-6-11)24-18(25-16)26-8-12-3-4-13(9-26)29-12/h5-7,12-13,28H,3-4,8-10H2,1-2H3,(H2,20,21,22)
InChIKeyYHQISHFYCCOJCZ-UHFFFAOYSA-N
MW396.46 g/mol
LogP1.00
Rot. Bonds4

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

1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol (PubChem CID 58514299) has the molecular formula C19H24N8O2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
PubChem CID58514299
Molecular FormulaC19H24N8O2
Molecular Weight396.46 g/mol
Exact Mass396.20
IUPAC Name1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21
InChIInChI=1S/C19H24N8O2/c1-19(2,28)10-27-16-14(7-23-27)15(11-5-21-17(20)22-6-11)24-18(25-16)26-8-12-3-4-13(9-26)29-12/h5-7,12-13,28H,3-4,8-10H2,1-2H3,(H2,20,21,22)
InChIKeyYHQISHFYCCOJCZ-UHFFFAOYSA-N
XLogP1.00
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol (CID 58514299) is 1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1ncc2c(-c3cnc(N)nc3)nc(N3CC4CCC(C3)O4)nc21.
What is the InChIKey of 1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The InChIKey is YHQISHFYCCOJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2/c1-19(2,28)10-27-16-14(7-23-27)15(11-5-21-17(20)22-6-11)24-18(25-16)26-8-12-3-4-13(9-26)29-12/h5-7,12-13,28H,3-4,8-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 396.46 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 58514299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).