5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C25H24N6O3 — CID 130271264

About 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130271264) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 130271264
• Molecular Formula: C25H24N6O3
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.19
• IUPAC Name: 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: COCCOc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
• InChI: InChI=1S/C25H24N6O3/c1-25(15-32)14-29-23-18(13-27)10-17(11-19(23)25)20-5-6-28-24(30-20)31-21-9-16(12-26)3-4-22(21)34-8-7-33-2/h3-6,9-11,29,32H,7-8,14-15H2,1-2H3,(H,28,30,31)
• InChIKey: FVBMATJTIXNLLZ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 136.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130271264) is 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is COCCOc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1.

What is the InChIKey of 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is FVBMATJTIXNLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-25(15-32)14-29-23-18(13-27)10-17(11-19(23)25)20-5-6-28-24(30-20)31-21-9-16(12-26)3-4-22(21)34-8-7-33-2/h3-6,9-11,29,32H,7-8,14-15H2,1-2H3,(H,28,30,31).

What are the key properties of 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 456.51 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-cyano-2-(2-methoxyethoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130271264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).