1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide

C25H18FN5O3S — CID 144758691

IUPAC1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
SMILESCOc1nc(Oc2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C25H18FN5O3S/c1-33-25-21(8-9-23(30-25)34-18-4-2-17(26)3-5-18)24-20-7-6-19(14-16(20)10-13-28-24)35(32)31-22-11-12-27-15-29-22/h2-15H,1H3,(H,27,29,31)
InChIKeyOTDHBDVRLULLTI-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.16
Rot. Bonds7

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

1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide (PubChem CID 144758691) has the molecular formula C25H18FN5O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide.

Molecular Properties

Compound Name1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
PubChem CID144758691
Molecular FormulaC25H18FN5O3S
Molecular Weight487.52 g/mol
Exact Mass487.11
IUPAC Name1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
SMILESCOc1nc(Oc2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C25H18FN5O3S/c1-33-25-21(8-9-23(30-25)34-18-4-2-17(26)3-5-18)24-20-7-6-19(14-16(20)10-13-28-24)35(32)31-22-11-12-27-15-29-22/h2-15H,1H3,(H,27,29,31)
InChIKeyOTDHBDVRLULLTI-UHFFFAOYSA-N
XLogP5.16
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide?
The IUPAC name of 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide (CID 144758691) is 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide.
What is the SMILES notation for 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide?
The canonical SMILES for 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide is COc1nc(Oc2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide?
The InChIKey is OTDHBDVRLULLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O3S/c1-33-25-21(8-9-23(30-25)34-18-4-2-17(26)3-5-18)24-20-7-6-19(14-16(20)10-13-28-24)35(32)31-22-11-12-27-15-29-22/h2-15H,1H3,(H,27,29,31).
What are the key properties of 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide?
1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide has a molecular weight of 487.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide is sourced from PubChem (CID 144758691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).