1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C27H21FN4O4S — CID 86687705

IUPAC1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(-c2ccc(-c3nccc4cc(S(=O)(=O)Nc5ccncn5)ccc34)c(OC)c2)ccc1F
InChIInChI=1S/C27H21FN4O4S/c1-35-24-14-17(18-4-8-23(28)25(15-18)36-2)3-6-22(24)27-21-7-5-20(13-19(21)9-12-30-27)37(33,34)32-26-10-11-29-16-31-26/h3-16H,1-2H3,(H,29,31,32)
InChIKeyCEPNVOSNKMHHPC-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.32
Rot. Bonds7

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

1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687705) has the molecular formula C27H21FN4O4S and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687705
Molecular FormulaC27H21FN4O4S
Molecular Weight516.55 g/mol
Exact Mass516.13
IUPAC Name1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(-c2ccc(-c3nccc4cc(S(=O)(=O)Nc5ccncn5)ccc34)c(OC)c2)ccc1F
InChIInChI=1S/C27H21FN4O4S/c1-35-24-14-17(18-4-8-23(28)25(15-18)36-2)3-6-22(24)27-21-7-5-20(13-19(21)9-12-30-27)37(33,34)32-26-10-11-29-16-31-26/h3-16H,1-2H3,(H,29,31,32)
InChIKeyCEPNVOSNKMHHPC-UHFFFAOYSA-N
XLogP5.32
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687705) is 1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1cc(-c2ccc(-c3nccc4cc(S(=O)(=O)Nc5ccncn5)ccc34)c(OC)c2)ccc1F.
What is the InChIKey of 1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is CEPNVOSNKMHHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4S/c1-35-24-14-17(18-4-8-23(28)25(15-18)36-2)3-6-22(24)27-21-7-5-20(13-19(21)9-12-30-27)37(33,34)32-26-10-11-29-16-31-26/h3-16H,1-2H3,(H,29,31,32).
What are the key properties of 1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 516.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-3-methoxyphenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).