2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile

C26H27N7O2 — CID 166099368

About 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile

2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile (PubChem CID 166099368) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile
• PubChem CID: 166099368
• Molecular Formula: C26H27N7O2
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.22
• IUPAC Name: 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile
• SMILES: CC(C#N)=Cn1ccc(-c2ccnc(-c3nn(C4CCCCO4)c4ccc(OC(C)C)cc34)n2)n1
• InChI: InChI=1S/C26H27N7O2/c1-17(2)35-19-7-8-23-20(14-19)25(31-33(23)24-6-4-5-13-34-24)26-28-11-9-21(29-26)22-10-12-32(30-22)16-18(3)15-27/h7-12,14,16-17,24H,4-6,13H2,1-3H3
• InChIKey: PFBFEWXJUXENAU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 103.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile?

The IUPAC name of 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile (CID 166099368) is 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile.

What is the SMILES notation for 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile?

The canonical SMILES for 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile is CC(C#N)=Cn1ccc(-c2ccnc(-c3nn(C4CCCCO4)c4ccc(OC(C)C)cc34)n2)n1.

What is the InChIKey of 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile?

The InChIKey is PFBFEWXJUXENAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-17(2)35-19-7-8-23-20(14-19)25(31-33(23)24-6-4-5-13-34-24)26-28-11-9-21(29-26)22-10-12-32(30-22)16-18(3)15-27/h7-12,14,16-17,24H,4-6,13H2,1-3H3.

What are the key properties of 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile?

2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile has a molecular weight of 469.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[3-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile is sourced from PubChem (CID 166099368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).