N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C48H40Cl2FN9O4 — CID 91223713

IUPACN-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1N(C(=O)C=CCN(C)C)c1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIInChI=1S/C48H40Cl2FN9O4/c1-5-62-44-22-39-34(47(29(24-52)26-55-39)57-31-12-14-38(51)36(49)18-31)20-41(44)60(46(61)11-9-17-59(3)4)42-21-35-40(23-45(42)63-6-2)56-27-30(25-53)48(35)58-32-13-15-43(37(50)19-32)64-28-33-10-7-8-16-54-33/h7-16,18-23,26-27H,5-6,17,28H2,1-4H3,(H,55,57)(H,56,58)
InChIKeyPVCGPLWEPUILHZ-UHFFFAOYSA-N
MW896.81 g/mol
LogP11.01
Rot. Bonds16

About N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 91223713) has the molecular formula C48H40Cl2FN9O4 and a molecular weight of 896.81 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID91223713
Molecular FormulaC48H40Cl2FN9O4
Molecular Weight896.81 g/mol
Exact Mass895.26
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1N(C(=O)C=CCN(C)C)c1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIInChI=1S/C48H40Cl2FN9O4/c1-5-62-44-22-39-34(47(29(24-52)26-55-39)57-31-12-14-38(51)36(49)18-31)20-41(44)60(46(61)11-9-17-59(3)4)42-21-35-40(23-45(42)63-6-2)56-27-30(25-53)48(35)58-32-13-15-43(37(50)19-32)64-28-33-10-7-8-16-54-33/h7-16,18-23,26-27H,5-6,17,28H2,1-4H3,(H,55,57)(H,56,58)
InChIKeyPVCGPLWEPUILHZ-UHFFFAOYSA-N
XLogP11.01
TPSA161.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.81
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

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Hki-357
CID 11238512
(E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11238293
(E)-4-(Methylamino)-but-2-enoic acid [4-(3-chloro-4-fluorophenylamino)-3-cyano-7-ethoxy-quinoline-6-yl]amide
CID 15603105
(E)-4-[(2-Fluoroethyl)methylamino]-but-2-enoic acid[4-(3-chloro-4-fluorophenylamino)-3-cyano-7-ethoxyquinoline-6-yl]amide
CID 46937466
(E)-4-[(4-Fluorobenzyl)methylamino]-but-2-enoic acid[4-(3-chloro-4-fluorophenylamino)-3-cyano-7-ethoxyquinoline-6-yl]amide
CID 46937467
(E)-N-(4-(3-chloro-4-fluorophenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(prop-2-ynylamino)but-2-enamide
CID 52940774
(E)-4-Methylamino-but-2-enoicacid[4-(3-chloro-4-fluorophenylamino)-3-cyano-7-(2-fluoroethoxy)-quinolin-6-yl]-amide
CID 52946868

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 91223713) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1N(C(=O)C=CCN(C)C)c1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is PVCGPLWEPUILHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40Cl2FN9O4/c1-5-62-44-22-39-34(47(29(24-52)26-55-39)57-31-12-14-38(51)36(49)18-31)20-41(44)60(46(61)11-9-17-59(3)4)42-21-35-40(23-45(42)63-6-2)56-27-30(25-53)48(35)58-32-13-15-43(37(50)19-32)64-28-33-10-7-8-16-54-33/h7-16,18-23,26-27H,5-6,17,28H2,1-4H3,(H,55,57)(H,56,58).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 896.81 g/mol, XLogP of 11.01, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 91223713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).