8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione

C24H21FN4O3 — CID 166080921

IUPAC8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione
SMILESCc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(N)c4)nn(C4CC4)c(=O)c23)c(F)c1
InChIInChI=1S/C24H21FN4O3/c1-12-6-9-18(17(25)10-12)27-20-13(2)24(31)32-22-19(20)23(30)29(16-7-8-16)28-21(22)14-4-3-5-15(26)11-14/h3-6,9-11,16,27H,7-8,26H2,1-2H3
InChIKeyLRPNUZUHBDGTQI-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.43
Rot. Bonds4

About 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione

8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione (PubChem CID 166080921) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione.

Molecular Properties

Compound Name8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione
PubChem CID166080921
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione
SMILESCc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(N)c4)nn(C4CC4)c(=O)c23)c(F)c1
InChIInChI=1S/C24H21FN4O3/c1-12-6-9-18(17(25)10-12)27-20-13(2)24(31)32-22-19(20)23(30)29(16-7-8-16)28-21(22)14-4-3-5-15(26)11-14/h3-6,9-11,16,27H,7-8,26H2,1-2H3
InChIKeyLRPNUZUHBDGTQI-UHFFFAOYSA-N
XLogP4.43
TPSA103.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione?
The IUPAC name of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione (CID 166080921) is 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione.
What is the SMILES notation for 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione?
The canonical SMILES for 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione is Cc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(N)c4)nn(C4CC4)c(=O)c23)c(F)c1.
What is the InChIKey of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione?
The InChIKey is LRPNUZUHBDGTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-12-6-9-18(17(25)10-12)27-20-13(2)24(31)32-22-19(20)23(30)29(16-7-8-16)28-21(22)14-4-3-5-15(26)11-14/h3-6,9-11,16,27H,7-8,26H2,1-2H3.
What are the key properties of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione?
8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione has a molecular weight of 432.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3-methylpyrano[2,3-d]pyridazine-2,5-dione is sourced from PubChem (CID 166080921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).