[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene

C28H29FN4O2S — CID 18315792

About [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene (PubChem CID 18315792) has the molecular formula C28H29FN4O2S and a molecular weight of 504.63 g/mol. Its IUPAC name is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene.

Molecular Properties

• Compound Name: [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene
• PubChem CID: 18315792
• Molecular Formula: C28H29FN4O2S
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.20
• IUPAC Name: [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene
• SMILES: CC(=O)Oc1ccc2c(c1)C(C)N(c1nc(Nc3ccc(F)cc3)nc(C)c1C)CC2.c1ccsc1
• InChI: InChI=1S/C24H25FN4O2.C4H4S/c1-14-15(2)26-24(27-20-8-6-19(25)7-9-20)28-23(14)29-12-11-18-5-10-21(31-17(4)30)13-22(18)16(29)3;1-2-4-5-3-1/h5-10,13,16H,11-12H2,1-4H3,(H,26,27,28);1-4H
• InChIKey: SIRBUGXJRBDBQQ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene?

The IUPAC name of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene (CID 18315792) is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene.

What is the SMILES notation for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene?

The canonical SMILES for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene is CC(=O)Oc1ccc2c(c1)C(C)N(c1nc(Nc3ccc(F)cc3)nc(C)c1C)CC2.c1ccsc1.

What is the InChIKey of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene?

The InChIKey is SIRBUGXJRBDBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2.C4H4S/c1-14-15(2)26-24(27-20-8-6-19(25)7-9-20)28-23(14)29-12-11-18-5-10-21(31-17(4)30)13-22(18)16(29)3;1-2-4-5-3-1/h5-10,13,16H,11-12H2,1-4H3,(H,26,27,28);1-4H.

What are the key properties of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene?

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene has a molecular weight of 504.63 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate;thiophene is sourced from PubChem (CID 18315792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).