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- ChemComp-3NV: 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NV
NameName: 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine
Synonyms: 4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C19H23ClN8 / Number of atoms: 51 / Formula weight: 398.893 / Formal charge: 0
Others

3nux

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3NV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NUX
History
Create componentJul 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 12.01Clc4c(c1nc(ncc1)Nc3ncc(N2CCNCC2)cc3)c(nn4)C(C)C
CACTVS 3.370CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCNCC4)n2
OpenEye OEToolkits 1.7.0CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2)Nc3ccc(cn3)N4CCNCC4

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SMILES CANONICAL

CACTVS 3.370CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCNCC4)n2
OpenEye OEToolkits 1.7.0CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2)Nc3ccc(cn3)N4CCNCC4

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InChI

InChI 1.03InChI=1S/C19H23ClN8/c1-12(2)17-16(18(20)27-26-17)14-5-6-22-19(24-14)25-15-4-3-13(11-23-15)28-9-7-21-8-10-28/h3-6,11-12,21H,7-10H2,1-2H3,(H,26,27)(H,22,23,24,25)

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InChIKey

InChI 1.03ZGJLAVYYTJNBMN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[5-chloro-3-(propan-2-yl)-1H-pyrazol-4-yl]-N-[5-(piperazin-1-yl)pyridin-2-yl]pyrimidin-2-amine
OpenEye OEToolkits 1.7.04-(5-chloro-3-propan-2-yl-1H-pyrazol-4-yl)-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-3nux:
CDK6 (monomeric) in complex with inhibitor

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