1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea

C24H30N6O4S — CID 87656055

About 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea

1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea (PubChem CID 87656055) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea.

Molecular Properties

• Compound Name: 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
• PubChem CID: 87656055
• Molecular Formula: C24H30N6O4S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.20
• IUPAC Name: 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea
• SMILES: COc1cc(Nc2cnc3ccc(NC(=O)N(S)CC4CCCCC4)nc3n2)cc(OC)c1OC
• InChI: InChI=1S/C24H30N6O4S/c1-32-18-11-16(12-19(33-2)22(18)34-3)26-21-13-25-17-9-10-20(27-23(17)28-21)29-24(31)30(35)14-15-7-5-4-6-8-15/h9-13,15,35H,4-8,14H2,1-3H3,(H2,26,27,28,29,31)
• InChIKey: BECRMGHJUAUCQX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 110.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?

The IUPAC name of 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea (CID 87656055) is 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea.

What is the SMILES notation for 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?

The canonical SMILES for 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea is COc1cc(Nc2cnc3ccc(NC(=O)N(S)CC4CCCCC4)nc3n2)cc(OC)c1OC.

What is the InChIKey of 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?

The InChIKey is BECRMGHJUAUCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-32-18-11-16(12-19(33-2)22(18)34-3)26-21-13-25-17-9-10-20(27-23(17)28-21)29-24(31)30(35)14-15-7-5-4-6-8-15/h9-13,15,35H,4-8,14H2,1-3H3,(H2,26,27,28,29,31).

What are the key properties of 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea?

1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea has a molecular weight of 498.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethyl)-1-sulfanyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]urea is sourced from PubChem (CID 87656055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).