5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine

C25H23N7S2 — CID 11225497

About 5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine

5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 11225497) has the molecular formula C25H23N7S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 11225497
• Molecular Formula: C25H23N7S2
• Molecular Weight: 485.64 g/mol
• Exact Mass: 485.15
• IUPAC Name: 5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine
• SMILES: CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nnc(N)s4)cc3)nc2n1
• InChI: InChI=1S/C25H23N7S2/c1-33-25-28-15-19-13-20(17-5-3-2-4-6-17)22(29-23(19)30-25)18-9-7-16(8-10-18)14-27-12-11-21-31-32-24(26)34-21/h2-10,13,15,27H,11-12,14H2,1H3,(H2,26,32)
• InChIKey: ZFGVHTJRILVQEN-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 102.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
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-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of 5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine (CID 11225497) is 5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for 5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for 5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nnc(N)s4)cc3)nc2n1.

What is the InChIKey of 5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is ZFGVHTJRILVQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7S2/c1-33-25-28-15-19-13-20(17-5-3-2-4-6-17)22(29-23(19)30-25)18-9-7-16(8-10-18)14-27-12-11-21-31-32-24(26)34-21/h2-10,13,15,27H,11-12,14H2,1H3,(H2,26,32).

What are the key properties of 5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine?

5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 485.64 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methylamino]ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 11225497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).