1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine

C27H28FN7O2 — CID 166080970

About 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine

1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine (PubChem CID 166080970) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine
• PubChem CID: 166080970
• Molecular Formula: C27H28FN7O2
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.23
• IUPAC Name: 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine
• SMILES: C/N=C(\N)Nc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)c(C)c(=O)n(C)c23)c1
• InChI: InChI=1S/C27H28FN7O2/c1-14-8-11-20(19(28)12-14)32-22-15(2)25(36)34(4)24-21(22)26(37)35(18-9-10-18)33-23(24)16-6-5-7-17(13-16)31-27(29)30-3/h5-8,11-13,18,32H,9-10H2,1-4H3,(H3,29,30,31)
• InChIKey: FSRGVTGGVKTLHO-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 119.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine?

The IUPAC name of 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine (CID 166080970) is 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine.

What is the SMILES notation for 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine?

The canonical SMILES for 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine is C/N=C(\N)Nc1cccc(-c2nn(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)c(C)c(=O)n(C)c23)c1.

What is the InChIKey of 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine?

The InChIKey is FSRGVTGGVKTLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-14-8-11-20(19(28)12-14)32-22-15(2)25(36)34(4)24-21(22)26(37)35(18-9-10-18)33-23(24)16-6-5-7-17(13-16)31-27(29)30-3/h5-8,11-13,18,32H,9-10H2,1-4H3,(H3,29,30,31).

What are the key properties of 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine?

1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine has a molecular weight of 501.57 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-cyclopropyl-4-(2-fluoro-4-methylanilino)-1,3-dimethyl-2,5-dioxopyrido[2,3-d]pyridazin-8-yl]phenyl]-2-methylguanidine is sourced from PubChem (CID 166080970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).