(2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C23H27N5O2 — CID 110215895

About (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

(2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 110215895) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 110215895
• Molecular Formula: C23H27N5O2
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.22
• IUPAC Name: (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: Cc1ncc(C(=O)N2C3CCC2CC(O)(Cn2c(C)cc4ccncc42)C3)c(C)n1
• InChI: InChI=1S/C23H27N5O2/c1-14-8-17-6-7-24-12-21(17)27(14)13-23(30)9-18-4-5-19(10-23)28(18)22(29)20-11-25-16(3)26-15(20)2/h6-8,11-12,18-19,30H,4-5,9-10,13H2,1-3H3
• InChIKey: VGLGUVXCTQUMCD-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 110215895) is (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1ncc(C(=O)N2C3CCC2CC(O)(Cn2c(C)cc4ccncc42)C3)c(C)n1.

What is the InChIKey of (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is VGLGUVXCTQUMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-14-8-17-6-7-24-12-21(17)27(14)13-23(30)9-18-4-5-19(10-23)28(18)22(29)20-11-25-16(3)26-15(20)2/h6-8,11-12,18-19,30H,4-5,9-10,13H2,1-3H3.

What are the key properties of (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?

(2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 405.50 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethylpyrimidin-5-yl)-[3-hydroxy-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 110215895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).