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

C26H19FN4O3S — CID 86687624

IUPAC1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(-c2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C26H19FN4O3S/c1-34-24-15-18(17-2-5-20(27)6-3-17)4-8-23(24)26-22-9-7-21(14-19(22)10-13-29-26)35(32,33)31-25-11-12-28-16-30-25/h2-16H,1H3,(H,28,30,31)
InChIKeyZOPYEQQAUGPEJP-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.31
Rot. Bonds6

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

1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687624) has the molecular formula C26H19FN4O3S and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687624
Molecular FormulaC26H19FN4O3S
Molecular Weight486.53 g/mol
Exact Mass486.12
IUPAC Name1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(-c2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C26H19FN4O3S/c1-34-24-15-18(17-2-5-20(27)6-3-17)4-8-23(24)26-22-9-7-21(14-19(22)10-13-29-26)35(32,33)31-25-11-12-28-16-30-25/h2-16H,1H3,(H,28,30,31)
InChIKeyZOPYEQQAUGPEJP-UHFFFAOYSA-N
XLogP5.31
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687624) is 1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1cc(-c2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is ZOPYEQQAUGPEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3S/c1-34-24-15-18(17-2-5-20(27)6-3-17)4-8-23(24)26-22-9-7-21(14-19(22)10-13-29-26)35(32,33)31-25-11-12-28-16-30-25/h2-16H,1H3,(H,28,30,31).
What are the key properties of 1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 486.53 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).