(E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide

C25H26ClN5O2 — CID 146696115

IUPAC(E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCNCC4)cc3)ccc2Cl)c1
InChIInChI=1S/C25H26ClN5O2/c1-2-4-24(32)29-19-5-3-6-21(17-19)33-25-22(26)11-12-23(30-25)28-18-7-9-20(10-8-18)31-15-13-27-14-16-31/h2-12,17,27H,13-16H2,1H3,(H,28,30)(H,29,32)/b4-2+
InChIKeyQOTUJQCFISYVLI-DUXPYHPUSA-N
MW463.97 g/mol
LogP5.20
Rot. Bonds7

About (E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide

(E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide (PubChem CID 146696115) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is (E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide
PubChem CID146696115
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name(E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCNCC4)cc3)ccc2Cl)c1
InChIInChI=1S/C25H26ClN5O2/c1-2-4-24(32)29-19-5-3-6-21(17-19)33-25-22(26)11-12-23(30-25)28-18-7-9-20(10-8-18)31-15-13-27-14-16-31/h2-12,17,27H,13-16H2,1H3,(H,28,30)(H,29,32)/b4-2+
InChIKeyQOTUJQCFISYVLI-DUXPYHPUSA-N
XLogP5.20
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852
5-[3-[4-(dimethylamino)but-2-enoylamino]phenoxy]-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide
CID 123905748
(E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide
CID 162662254
(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
CID 162654768
4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69064349
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
(E)-N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
CID 162675094
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337584
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide
CID 123524262
1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one
CID 72703144
4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide
CID 154060338
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 129144570

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide (CID 146696115) is (E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCNCC4)cc3)ccc2Cl)c1.
What is the InChIKey of (E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide?
The InChIKey is QOTUJQCFISYVLI-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-2-4-24(32)29-19-5-3-6-21(17-19)33-25-22(26)11-12-23(30-25)28-18-7-9-20(10-8-18)31-15-13-27-14-16-31/h2-12,17,27H,13-16H2,1H3,(H,28,30)(H,29,32)/b4-2+.
What are the key properties of (E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide?
(E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide has a molecular weight of 463.97 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide is sourced from PubChem (CID 146696115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).