1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C26H18ClFN4O3S — CID 86687604

IUPAC1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C26H18ClFN4O3S/c1-35-24-14-21(16-3-2-4-18(28)11-16)23(27)13-22(24)26-20-6-5-19(12-17(20)7-10-30-26)36(33,34)32-25-8-9-29-15-31-25/h2-15H,1H3,(H,29,31,32)
InChIKeyCUAWFKPONCJPMJ-UHFFFAOYSA-N
MW520.97 g/mol
LogP5.96
Rot. Bonds6

About 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687604) has the molecular formula C26H18ClFN4O3S and a molecular weight of 520.97 g/mol. Its IUPAC name is 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687604
Molecular FormulaC26H18ClFN4O3S
Molecular Weight520.97 g/mol
Exact Mass520.08
IUPAC Name1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C26H18ClFN4O3S/c1-35-24-14-21(16-3-2-4-18(28)11-16)23(27)13-22(24)26-20-6-5-19(12-17(20)7-10-30-26)36(33,34)32-25-8-9-29-15-31-25/h2-15H,1H3,(H,29,31,32)
InChIKeyCUAWFKPONCJPMJ-UHFFFAOYSA-N
XLogP5.96
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687604) is 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is CUAWFKPONCJPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O3S/c1-35-24-14-21(16-3-2-4-18(28)11-16)23(27)13-22(24)26-20-6-5-19(12-17(20)7-10-30-26)36(33,34)32-25-8-9-29-15-31-25/h2-15H,1H3,(H,29,31,32).
What are the key properties of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 520.97 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).