1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C20H17N5O4S — CID 71585429

IUPAC1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1ccc(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c(OC)n1
InChIInChI=1S/C20H17N5O4S/c1-28-18-6-5-16(20(24-18)29-2)19-15-4-3-14(11-13(15)7-10-22-19)30(26,27)25-17-8-9-21-12-23-17/h3-12H,1-2H3,(H,21,23,25)
InChIKeyABPREDPGMJDGEF-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.90
Rot. Bonds6

About 1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 71585429) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID71585429
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1ccc(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c(OC)n1
InChIInChI=1S/C20H17N5O4S/c1-28-18-6-5-16(20(24-18)29-2)19-15-4-3-14(11-13(15)7-10-22-19)30(26,27)25-17-8-9-21-12-23-17/h3-12H,1-2H3,(H,21,23,25)
InChIKeyABPREDPGMJDGEF-UHFFFAOYSA-N
XLogP2.90
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 71585429) is 1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1ccc(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c(OC)n1.
What is the InChIKey of 1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is ABPREDPGMJDGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-28-18-6-5-16(20(24-18)29-2)19-15-4-3-14(11-13(15)7-10-22-19)30(26,27)25-17-8-9-21-12-23-17/h3-12H,1-2H3,(H,21,23,25).
What are the key properties of 1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 423.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 71585429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).