(E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide

C18H21N5O2 — CID 177179665

IUPAC(E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide
SMILESCCOc1cc2nc(CC)c(C#N)c(N)c2cc1NC(=O)/C=C/CN
InChIInChI=1S/C18H21N5O2/c1-3-13-12(10-20)18(21)11-8-15(23-17(24)6-5-7-19)16(25-4-2)9-14(11)22-13/h5-6,8-9H,3-4,7,19H2,1-2H3,(H2,21,22)(H,23,24)/b6-5+
InChIKeyCERUWPGOXJAXQD-AATRIKPKSA-N
MW339.40 g/mol
LogP2.10
Rot. Bonds6

About (E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide

(E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide (PubChem CID 177179665) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide
PubChem CID177179665
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide
SMILESCCOc1cc2nc(CC)c(C#N)c(N)c2cc1NC(=O)/C=C/CN
InChIInChI=1S/C18H21N5O2/c1-3-13-12(10-20)18(21)11-8-15(23-17(24)6-5-7-19)16(25-4-2)9-14(11)22-13/h5-6,8-9H,3-4,7,19H2,1-2H3,(H2,21,22)(H,23,24)/b6-5+
InChIKeyCERUWPGOXJAXQD-AATRIKPKSA-N
XLogP2.10
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)acetamide
CID 177179154
(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179125
(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179315
(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-(4-methoxy-3-methylphenoxy)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179212
(E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 177179327
(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide
CID 177179110
(E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179443
(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179386
(E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide
CID 177179278
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]prop-2-enamide
CID 177179623
(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide
CID 177179646
(E)-N-[4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179634

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide?
The IUPAC name of (E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide (CID 177179665) is (E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide.
What is the SMILES notation for (E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide?
The canonical SMILES for (E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide is CCOc1cc2nc(CC)c(C#N)c(N)c2cc1NC(=O)/C=C/CN.
What is the InChIKey of (E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide?
The InChIKey is CERUWPGOXJAXQD-AATRIKPKSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-3-13-12(10-20)18(21)11-8-15(23-17(24)6-5-7-19)16(25-4-2)9-14(11)22-13/h5-6,8-9H,3-4,7,19H2,1-2H3,(H2,21,22)(H,23,24)/b6-5+.
What are the key properties of (E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide?
(E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide has a molecular weight of 339.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide is sourced from PubChem (CID 177179665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).