1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile

C28H21FIN7O3 — CID 166081082

About 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile

1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile (PubChem CID 166081082) has the molecular formula C28H21FIN7O3 and a molecular weight of 649.42 g/mol. Its IUPAC name is 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile
• PubChem CID: 166081082
• Molecular Formula: C28H21FIN7O3
• Molecular Weight: 649.42 g/mol
• Exact Mass: 649.07
• IUPAC Name: 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile
• SMILES: Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(-n4cnc(C#N)c4)c3)c12
• InChI: InChI=1S/C28H21FIN7O3/c1-15-24-23(25(34(2)26(15)38)33-22-9-6-16(30)10-21(22)29)27(39)37(18-7-8-18)28(40)36(24)20-5-3-4-19(11-20)35-13-17(12-31)32-14-35/h3-6,9-11,13-14,18,33H,7-8H2,1-2H3
• InChIKey: LXQFTYCCOPWFEW-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 119.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.42
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile?

The IUPAC name of 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile (CID 166081082) is 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile.

What is the SMILES notation for 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile?

The canonical SMILES for 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3cccc(-n4cnc(C#N)c4)c3)c12.

What is the InChIKey of 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile?

The InChIKey is LXQFTYCCOPWFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FIN7O3/c1-15-24-23(25(34(2)26(15)38)33-22-9-6-16(30)10-21(22)29)27(39)37(18-7-8-18)28(40)36(24)20-5-3-4-19(11-20)35-13-17(12-31)32-14-35/h3-6,9-11,13-14,18,33H,7-8H2,1-2H3.

What are the key properties of 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile?

1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile has a molecular weight of 649.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]imidazole-4-carbonitrile is sourced from PubChem (CID 166081082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).