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

C27H19N5O3S — CID 86687483

IUPAC1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(C#N)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C27H19N5O3S/c1-35-25-15-20(19-4-2-3-18(13-19)16-28)5-7-24(25)27-23-8-6-22(14-21(23)9-12-30-27)36(33,34)32-26-10-11-29-17-31-26/h2-15,17H,1H3,(H,29,31,32)
InChIKeyMGPKCGRVZAWBSL-UHFFFAOYSA-N
MW493.55 g/mol
LogP5.04
Rot. Bonds6

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

1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687483) has the molecular formula C27H19N5O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687483
Molecular FormulaC27H19N5O3S
Molecular Weight493.55 g/mol
Exact Mass493.12
IUPAC Name1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(C#N)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C27H19N5O3S/c1-35-25-15-20(19-4-2-3-18(13-19)16-28)5-7-24(25)27-23-8-6-22(14-21(23)9-12-30-27)36(33,34)32-26-10-11-29-17-31-26/h2-15,17H,1H3,(H,29,31,32)
InChIKeyMGPKCGRVZAWBSL-UHFFFAOYSA-N
XLogP5.04
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687483) is 1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1cc(-c2cccc(C#N)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is MGPKCGRVZAWBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O3S/c1-35-25-15-20(19-4-2-3-18(13-19)16-28)5-7-24(25)27-23-8-6-22(14-21(23)9-12-30-27)36(33,34)32-26-10-11-29-17-31-26/h2-15,17H,1H3,(H,29,31,32).
What are the key properties of 1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 493.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyanophenyl)-2-methoxyphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).