8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione

C27H26FN3O3 — CID 146544248

IUPAC8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1ccc(Nc2c(C)c(=O)oc3c(Cc4cccc(N)c4)c(C)n(C4CC4)c(=O)c23)c(F)c1
InChIInChI=1S/C27H26FN3O3/c1-14-7-10-22(21(28)11-14)30-24-15(2)27(33)34-25-20(13-17-5-4-6-18(29)12-17)16(3)31(19-8-9-19)26(32)23(24)25/h4-7,10-12,19,30H,8-9,13,29H2,1-3H3
InChIKeyOAFVASBAVQMGJL-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.27
Rot. Bonds5

About 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione

8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 146544248) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID146544248
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1ccc(Nc2c(C)c(=O)oc3c(Cc4cccc(N)c4)c(C)n(C4CC4)c(=O)c23)c(F)c1
InChIInChI=1S/C27H26FN3O3/c1-14-7-10-22(21(28)11-14)30-24-15(2)27(33)34-25-20(13-17-5-4-6-18(29)12-17)16(3)31(19-8-9-19)26(32)23(24)25/h4-7,10-12,19,30H,8-9,13,29H2,1-3H3
InChIKeyOAFVASBAVQMGJL-UHFFFAOYSA-N
XLogP5.27
TPSA90.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (CID 146544248) is 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is Cc1ccc(Nc2c(C)c(=O)oc3c(Cc4cccc(N)c4)c(C)n(C4CC4)c(=O)c23)c(F)c1.
What is the InChIKey of 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is OAFVASBAVQMGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-14-7-10-22(21(28)11-14)30-24-15(2)27(33)34-25-20(13-17-5-4-6-18(29)12-17)16(3)31(19-8-9-19)26(32)23(24)25/h4-7,10-12,19,30H,8-9,13,29H2,1-3H3.
What are the key properties of 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 459.52 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 146544248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).