1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C23H23N5O4S — CID 86687686

IUPAC1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1nc(OCC(C)C)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C23H23N5O4S/c1-15(2)13-32-21-7-6-19(23(27-21)31-3)22-18-5-4-17(12-16(18)8-11-25-22)33(29,30)28-20-9-10-24-14-26-20/h4-12,14-15H,13H2,1-3H3,(H,24,26,28)
InChIKeyVQDDNIYLGOWNDN-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.93
Rot. Bonds8

About 1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687686) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687686
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1nc(OCC(C)C)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C23H23N5O4S/c1-15(2)13-32-21-7-6-19(23(27-21)31-3)22-18-5-4-17(12-16(18)8-11-25-22)33(29,30)28-20-9-10-24-14-26-20/h4-12,14-15H,13H2,1-3H3,(H,24,26,28)
InChIKeyVQDDNIYLGOWNDN-UHFFFAOYSA-N
XLogP3.93
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687686) is 1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1nc(OCC(C)C)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is VQDDNIYLGOWNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-15(2)13-32-21-7-6-19(23(27-21)31-3)22-18-5-4-17(12-16(18)8-11-25-22)33(29,30)28-20-9-10-24-14-26-20/h4-12,14-15H,13H2,1-3H3,(H,24,26,28).
What are the key properties of 1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 465.54 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).