1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide

C25H21N5O2S — CID 144758662

IUPAC1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
SMILESCOc1ncc(C2=CCCC=C2)cc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C25H21N5O2S/c1-32-25-22(14-19(15-28-25)17-5-3-2-4-6-17)24-21-8-7-20(13-18(21)9-12-27-24)33(31)30-23-10-11-26-16-29-23/h3,5-16H,2,4H2,1H3,(H,26,29,30)
InChIKeyXZCKEFAPORWGCP-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.96
Rot. Bonds6

About 1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide

1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide (PubChem CID 144758662) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide.

Molecular Properties

Compound Name1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
PubChem CID144758662
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
SMILESCOc1ncc(C2=CCCC=C2)cc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C25H21N5O2S/c1-32-25-22(14-19(15-28-25)17-5-3-2-4-6-17)24-21-8-7-20(13-18(21)9-12-27-24)33(31)30-23-10-11-26-16-29-23/h3,5-16H,2,4H2,1H3,(H,26,29,30)
InChIKeyXZCKEFAPORWGCP-UHFFFAOYSA-N
XLogP4.96
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide?
The IUPAC name of 1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide (CID 144758662) is 1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide.
What is the SMILES notation for 1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide?
The canonical SMILES for 1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide is COc1ncc(C2=CCCC=C2)cc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide?
The InChIKey is XZCKEFAPORWGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-32-25-22(14-19(15-28-25)17-5-3-2-4-6-17)24-21-8-7-20(13-18(21)9-12-27-24)33(31)30-23-10-11-26-16-29-23/h3,5-16H,2,4H2,1H3,(H,26,29,30).
What are the key properties of 1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide?
1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide has a molecular weight of 455.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexa-1,5-dien-1-yl-2-methoxy-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfinamide is sourced from PubChem (CID 144758662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).