1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C19H15N5O3S — CID 71585226

IUPAC1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(OCc3cccnc3)nccc2c1
InChIInChI=1S/C19H15N5O3S/c25-28(26,24-18-6-8-21-13-23-18)16-3-4-17-15(10-16)5-9-22-19(17)27-12-14-2-1-7-20-11-14/h1-11,13H,12H2,(H,21,23,24)
InChIKeyUJXJHLBIGDJQAG-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.80
Rot. Bonds6

About 1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 71585226) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID71585226
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(OCc3cccnc3)nccc2c1
InChIInChI=1S/C19H15N5O3S/c25-28(26,24-18-6-8-21-13-23-18)16-3-4-17-15(10-16)5-9-22-19(17)27-12-14-2-1-7-20-11-14/h1-11,13H,12H2,(H,21,23,24)
InChIKeyUJXJHLBIGDJQAG-UHFFFAOYSA-N
XLogP2.80
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 71585226) is 1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is O=S(=O)(Nc1ccncn1)c1ccc2c(OCc3cccnc3)nccc2c1.
What is the InChIKey of 1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is UJXJHLBIGDJQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c25-28(26,24-18-6-8-21-13-23-18)16-3-4-17-15(10-16)5-9-22-19(17)27-12-14-2-1-7-20-11-14/h1-11,13H,12H2,(H,21,23,24).
What are the key properties of 1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 393.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethoxy)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 71585226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).