3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine

C26H26FIN6O5S — CID 170359092

About 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine (PubChem CID 170359092) has the molecular formula C26H26FIN6O5S and a molecular weight of 680.50 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine
• PubChem CID: 170359092
• Molecular Formula: C26H26FIN6O5S
• Molecular Weight: 680.50 g/mol
• Exact Mass: 680.07
• IUPAC Name: 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine
• SMILES: Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(CCNNS(=O)O)c3)c12
• InChI: InChI=1S/C26H26FIN6O5S/c1-14-22-21(23(32(2)24(14)35)30-20-9-6-16(28)13-19(20)27)25(36)34(17-7-8-17)26(37)33(22)18-5-3-4-15(12-18)10-11-29-31-40(38)39/h3-6,9,12-13,17,29-31H,7-8,10-11H2,1-2H3,(H,38,39)
• InChIKey: UTYWTZDZFZXRHO-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 139.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.50
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine?

The IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine (CID 170359092) is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(CCNNS(=O)O)c3)c12.

What is the InChIKey of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine?

The InChIKey is UTYWTZDZFZXRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FIN6O5S/c1-14-22-21(23(32(2)24(14)35)30-20-9-6-16(28)13-19(20)27)25(36)34(17-7-8-17)26(37)33(22)18-5-3-4-15(12-18)10-11-29-31-40(38)39/h3-6,9,12-13,17,29-31H,7-8,10-11H2,1-2H3,(H,38,39).

What are the key properties of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine?

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine has a molecular weight of 680.50 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-1-[3-[2-(2-sulfinohydrazinyl)ethyl]phenyl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170359092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).