3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C23H25N7O — CID 155376195

IUPAC3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1nn(C)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C23H25N7O/c1-13-21(14(2)29(3)28-13)19-10-20(30-11-15-4-5-16(12-30)31-15)27-23(26-19)18-7-9-25-22-17(18)6-8-24-22/h6-10,15-16H,4-5,11-12H2,1-3H3,(H,24,25)
InChIKeyNHKSKUSTOKYHSG-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.40
Rot. Bonds3

About 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 155376195) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID155376195
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1nn(C)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C23H25N7O/c1-13-21(14(2)29(3)28-13)19-10-20(30-11-15-4-5-16(12-30)31-15)27-23(26-19)18-7-9-25-22-17(18)6-8-24-22/h6-10,15-16H,4-5,11-12H2,1-3H3,(H,24,25)
InChIKeyNHKSKUSTOKYHSG-UHFFFAOYSA-N
XLogP3.40
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 155376195) is 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is Cc1nn(C)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is NHKSKUSTOKYHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-13-21(14(2)29(3)28-13)19-10-20(30-11-15-4-5-16(12-30)31-15)27-23(26-19)18-7-9-25-22-17(18)6-8-24-22/h6-10,15-16H,4-5,11-12H2,1-3H3,(H,24,25).
What are the key properties of 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 415.50 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 155376195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).