4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine

C26H28N6O — CID 144999941

About 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine

4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 144999941) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
• PubChem CID: 144999941
• Molecular Formula: C26H28N6O
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.23
• IUPAC Name: 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
• SMILES: COc1ncccc1-c1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(NCc2cccnc2)n1
• InChI: InChI=1S/C26H28N6O/c1-26(2)9-8-19-22(14-26)31-32-24(19)18-12-21(20-7-5-11-28-25(20)33-3)30-23(13-18)29-16-17-6-4-10-27-15-17/h4-7,10-13,15H,8-9,14,16H2,1-3H3,(H,29,30)(H,31,32)
• InChIKey: CLRFYQOTIQAFCQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine?

The IUPAC name of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine (CID 144999941) is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine.

What is the SMILES notation for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine?

The canonical SMILES for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine is COc1ncccc1-c1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(NCc2cccnc2)n1.

What is the InChIKey of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine?

The InChIKey is CLRFYQOTIQAFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-26(2)9-8-19-22(14-26)31-32-24(19)18-12-21(20-7-5-11-28-25(20)33-3)30-23(13-18)29-16-17-6-4-10-27-15-17/h4-7,10-13,15H,8-9,14,16H2,1-3H3,(H,29,30)(H,31,32).

What are the key properties of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine?

4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine has a molecular weight of 440.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(2-methoxy-3-pyridinyl)-N-(pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 144999941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).