1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C25H22N4O4S — CID 86687625

IUPAC1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1ccc(C2=CCOCC2)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C25H22N4O4S/c1-32-23-5-2-18(17-8-12-33-13-9-17)15-22(23)25-21-4-3-20(14-19(21)6-11-27-25)34(30,31)29-24-7-10-26-16-28-24/h2-8,10-11,14-16H,9,12-13H2,1H3,(H,26,28,29)
InChIKeyHRFXFOFVYQNUKZ-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.30
Rot. Bonds6

About 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687625) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687625
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1ccc(C2=CCOCC2)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C25H22N4O4S/c1-32-23-5-2-18(17-8-12-33-13-9-17)15-22(23)25-21-4-3-20(14-19(21)6-11-27-25)34(30,31)29-24-7-10-26-16-28-24/h2-8,10-11,14-16H,9,12-13H2,1H3,(H,26,28,29)
InChIKeyHRFXFOFVYQNUKZ-UHFFFAOYSA-N
XLogP4.30
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687625) is 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1ccc(C2=CCOCC2)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is HRFXFOFVYQNUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-32-23-5-2-18(17-8-12-33-13-9-17)15-22(23)25-21-4-3-20(14-19(21)6-11-27-25)34(30,31)29-24-7-10-26-16-28-24/h2-8,10-11,14-16H,9,12-13H2,1H3,(H,26,28,29).
What are the key properties of 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 474.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).