3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C31H35N9O2 — CID 177088872

About 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 177088872) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• PubChem CID: 177088872
• Molecular Formula: C31H35N9O2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.29
• IUPAC Name: 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• SMILES: Cc1cc(-c2cnn3c(-c4c(C)nn(-c5cccnc5)c4C)cc(N4CC5CCC(C4)O5)nc23)n(C2CCCCO2)n1
• InChI: InChI=1S/C31H35N9O2/c1-19-13-26(39(35-19)29-8-4-5-12-41-29)25-16-33-40-27(30-20(2)36-38(21(30)3)22-7-6-11-32-15-22)14-28(34-31(25)40)37-17-23-9-10-24(18-37)42-23/h6-7,11,13-16,23-24,29H,4-5,8-10,12,17-18H2,1-3H3
• InChIKey: NXTJDJGFVLTTHZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 100.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The IUPAC name of 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 177088872) is 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

What is the SMILES notation for 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The canonical SMILES for 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane is Cc1cc(-c2cnn3c(-c4c(C)nn(-c5cccnc5)c4C)cc(N4CC5CCC(C4)O5)nc23)n(C2CCCCO2)n1.

What is the InChIKey of 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The InChIKey is NXTJDJGFVLTTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-19-13-26(39(35-19)29-8-4-5-12-41-29)25-16-33-40-27(30-20(2)36-38(21(30)3)22-7-6-11-32-15-22)14-28(34-31(25)40)37-17-23-9-10-24(18-37)42-23/h6-7,11,13-16,23-24,29H,4-5,8-10,12,17-18H2,1-3H3.

What are the key properties of 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 565.68 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 177088872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).