1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile

C27H24N8OS — CID 59491547

About 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile

1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile (PubChem CID 59491547) has the molecular formula C27H24N8OS and a molecular weight of 508.61 g/mol. Its IUPAC name is 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

• Compound Name: 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile
• PubChem CID: 59491547
• Molecular Formula: C27H24N8OS
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.18
• IUPAC Name: 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile
• SMILES: Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(Cn2cnc(C#N)c2C#N)cc1
• InChI: InChI=1S/C27H24N8OS/c1-19-16-30-27(32-21-4-6-22(7-5-21)34-10-12-36-13-11-34)33-26(19)37-23-8-2-20(3-9-23)17-35-18-31-24(14-28)25(35)15-29/h2-9,16,18H,10-13,17H2,1H3,(H,30,32,33)
• InChIKey: YMLIZQQZMPXOGZ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 115.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile?

The IUPAC name of 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile (CID 59491547) is 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile.

What is the SMILES notation for 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile?

The canonical SMILES for 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Sc1ccc(Cn2cnc(C#N)c2C#N)cc1.

What is the InChIKey of 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile?

The InChIKey is YMLIZQQZMPXOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8OS/c1-19-16-30-27(32-21-4-6-22(7-5-21)34-10-12-36-13-11-34)33-26(19)37-23-8-2-20(3-9-23)17-35-18-31-24(14-28)25(35)15-29/h2-9,16,18H,10-13,17H2,1H3,(H,30,32,33).

What are the key properties of 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile?

1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 508.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 59491547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).