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- ChemComp-R5Y: 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: R5Y
NameName: 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

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Chemical information

Composition
Formula: C24H27N7 / Number of atoms: 58 / Formula weight: 413.518 / Formal charge: 0
Others

6vnm

Type: non-polymer / PDB classification: HETAIN / Three letter code: R5Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VNM
History
Create componentJan 30, 2020
Initial releaseFeb 17, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c2c(ccc(C1CCNCC1)c2)Nc5nc(c3cn(CC\C=C)nc3)c4ccnc4n5
CACTVS 3.385C=CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)nc5[nH]ccc25
OpenEye OEToolkits 2.0.7C=CCCn1cc(cn1)c2c3cc[nH]c3nc(n2)Nc4ccc(cc4)C5CCNCC5

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SMILES CANONICAL

CACTVS 3.385C=CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)nc5[nH]ccc25
OpenEye OEToolkits 2.0.7C=CCCn1cc(cn1)c2c3cc[nH]c3nc(n2)Nc4ccc(cc4)C5CCNCC5

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InChI

InChI 1.03InChI=1S/C24H27N7/c1-2-3-14-31-16-19(15-27-31)22-21-10-13-26-23(21)30-24(29-22)28-20-6-4-17(5-7-20)18-8-11-25-12-9-18/h2,4-7,10,13,15-16,18,25H,1,3,8-9,11-12,14H2,(H2,26,28,29,30)

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InChIKey

InChI 1.03OZUDWDBQZJPKOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
OpenEye OEToolkits 2.0.74-(1-but-3-enylpyrazol-4-yl)-~{N}-(4-piperidin-4-ylphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-6vnm:
JAK2 JH1 in complex with SY5-103

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