1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C26H19FN4O2S — CID 86687630

IUPAC1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCc1cc(-c2cccc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C26H19FN4O2S/c1-17-13-19(18-3-2-4-21(27)14-18)5-7-23(17)26-24-8-6-22(15-20(24)9-12-29-26)34(32,33)31-25-10-11-28-16-30-25/h2-16H,1H3,(H,28,30,31)
InChIKeyVMRKNPRTVBVORW-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.61
Rot. Bonds5

About 1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687630) has the molecular formula C26H19FN4O2S and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687630
Molecular FormulaC26H19FN4O2S
Molecular Weight470.53 g/mol
Exact Mass470.12
IUPAC Name1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCc1cc(-c2cccc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C26H19FN4O2S/c1-17-13-19(18-3-2-4-21(27)14-18)5-7-23(17)26-24-8-6-22(15-20(24)9-12-29-26)34(32,33)31-25-10-11-28-16-30-25/h2-16H,1H3,(H,28,30,31)
InChIKeyVMRKNPRTVBVORW-UHFFFAOYSA-N
XLogP5.61
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687630) is 1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is Cc1cc(-c2cccc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is VMRKNPRTVBVORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O2S/c1-17-13-19(18-3-2-4-21(27)14-18)5-7-23(17)26-24-8-6-22(15-20(24)9-12-29-26)34(32,33)31-25-10-11-28-16-30-25/h2-16H,1H3,(H,28,30,31).
What are the key properties of 1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 470.53 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).