(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane

C26H33N7O — CID 167562082

About (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane

(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane (PubChem CID 167562082) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane.

Molecular Properties

• Compound Name: (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
• PubChem CID: 167562082
• Molecular Formula: C26H33N7O
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.27
• IUPAC Name: (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
• SMILES: C.C[C@@H]1COCCN1c1cc(-c2ccnn2C2CCCCC2)nc(-c2ccnc3[nH]ccc23)n1
• InChI: InChI=1S/C25H29N7O.CH4/c1-17-16-33-14-13-31(17)23-15-21(22-9-12-28-32(22)18-5-3-2-4-6-18)29-25(30-23)20-8-11-27-24-19(20)7-10-26-24;/h7-12,15,17-18H,2-6,13-14,16H2,1H3,(H,26,27);1H4/t17-;/m1./s1
• InChIKey: DUGBRNAFRSRNTQ-UNTBIKODSA-N
• XLogP: 5.25
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane?

The IUPAC name of (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane (CID 167562082) is (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane.

What is the SMILES notation for (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane?

The canonical SMILES for (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane is C.C[C@@H]1COCCN1c1cc(-c2ccnn2C2CCCCC2)nc(-c2ccnc3[nH]ccc23)n1.

What is the InChIKey of (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane?

The InChIKey is DUGBRNAFRSRNTQ-UNTBIKODSA-N. The full InChI is InChI=1S/C25H29N7O.CH4/c1-17-16-33-14-13-31(17)23-15-21(22-9-12-28-32(22)18-5-3-2-4-6-18)29-25(30-23)20-8-11-27-24-19(20)7-10-26-24;/h7-12,15,17-18H,2-6,13-14,16H2,1H3,(H,26,27);1H4/t17-;/m1./s1.

What are the key properties of (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane?

(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane has a molecular weight of 459.60 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane is sourced from PubChem (CID 167562082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).