(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

C25H25N7O — CID 78043501

About (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (PubChem CID 78043501) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
• PubChem CID: 78043501
• Molecular Formula: C25H25N7O
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.21
• IUPAC Name: (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
• SMILES: CN1C2CCC1CN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)C2
• InChI: InChI=1S/C25H25N7O/c1-31-18-6-7-19(31)15-32(14-18)24(33)23-13-16-12-17(5-8-20(16)29-23)28-25-27-11-9-22(30-25)21-4-2-3-10-26-21/h2-5,8-13,18-19,29H,6-7,14-15H2,1H3,(H,27,28,30)
• InChIKey: PMBVIWCKPYOEEB-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

The IUPAC name of (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (CID 78043501) is (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

What is the SMILES notation for (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

The canonical SMILES for (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is CN1C2CCC1CN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)C2.

What is the InChIKey of (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

The InChIKey is PMBVIWCKPYOEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-31-18-6-7-19(31)15-32(14-18)24(33)23-13-16-12-17(5-8-20(16)29-23)28-25-27-11-9-22(30-25)21-4-2-3-10-26-21/h2-5,8-13,18-19,29H,6-7,14-15H2,1H3,(H,27,28,30).

What are the key properties of (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?

(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone has a molecular weight of 439.52 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 78043501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).