1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C19H14FN5O2S — CID 86687658

IUPAC1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCc1cnc(F)c(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c1
InChIInChI=1S/C19H14FN5O2S/c1-12-8-16(19(20)23-10-12)18-15-3-2-14(9-13(15)4-7-22-18)28(26,27)25-17-5-6-21-11-24-17/h2-11H,1H3,(H,21,24,25)
InChIKeyMPHUBRDFKGLITG-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.34
Rot. Bonds4

About 1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687658) has the molecular formula C19H14FN5O2S and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687658
Molecular FormulaC19H14FN5O2S
Molecular Weight395.42 g/mol
Exact Mass395.09
IUPAC Name1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCc1cnc(F)c(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c1
InChIInChI=1S/C19H14FN5O2S/c1-12-8-16(19(20)23-10-12)18-15-3-2-14(9-13(15)4-7-22-18)28(26,27)25-17-5-6-21-11-24-17/h2-11H,1H3,(H,21,24,25)
InChIKeyMPHUBRDFKGLITG-UHFFFAOYSA-N
XLogP3.34
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687658) is 1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is Cc1cnc(F)c(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c1.
What is the InChIKey of 1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is MPHUBRDFKGLITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2S/c1-12-8-16(19(20)23-10-12)18-15-3-2-14(9-13(15)4-7-22-18)28(26,27)25-17-5-6-21-11-24-17/h2-11H,1H3,(H,21,24,25).
What are the key properties of 1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 395.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).