2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile

C19H15Cl2FN4O — CID 54537238

IUPAC2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2nc(N)c(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1CCCl
InChIInChI=1S/C19H15Cl2FN4O/c1-27-17-8-16-12(6-10(17)4-5-20)18(13(9-23)19(24)26-16)25-11-2-3-15(22)14(21)7-11/h2-3,6-8H,4-5H2,1H3,(H3,24,25,26)
InChIKeyZAQKTCSPLMKYGO-UHFFFAOYSA-N
MW405.26 g/mol
LogP5.01
Rot. Bonds5

About 2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile

2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile (PubChem CID 54537238) has the molecular formula C19H15Cl2FN4O and a molecular weight of 405.26 g/mol. Its IUPAC name is 2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
PubChem CID54537238
Molecular FormulaC19H15Cl2FN4O
Molecular Weight405.26 g/mol
Exact Mass404.06
IUPAC Name2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2nc(N)c(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1CCCl
InChIInChI=1S/C19H15Cl2FN4O/c1-27-17-8-16-12(6-10(17)4-5-20)18(13(9-23)19(24)26-16)25-11-2-3-15(22)14(21)7-11/h2-3,6-8H,4-5H2,1H3,(H3,24,25,26)
InChIKeyZAQKTCSPLMKYGO-UHFFFAOYSA-N
XLogP5.01
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.26
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6-[2-(dimethylamino)ethyl]-7-methoxyquinazolin-4-amine
CID 54366101
4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide
CID 173194542
N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide
CID 177179628
3,6-bis(2-chloroethyl)-7-methoxyquinoxalin-2-amine
CID 123358672
4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine
CID 141004590
7-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]oxy-N-hydroxyheptanamide
CID 85471342
(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179315
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinolin-4-amine
CID 24999709
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile
CID 177179101
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(3-chloro-4-fluoroanilino)-6-ethylquinoline-3-carbonitrile;hydrochloride
CID 45283835

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile?
The IUPAC name of 2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile (CID 54537238) is 2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile is COc1cc2nc(N)c(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1CCCl.
What is the InChIKey of 2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile?
The InChIKey is ZAQKTCSPLMKYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN4O/c1-27-17-8-16-12(6-10(17)4-5-20)18(13(9-23)19(24)26-16)25-11-2-3-15(22)14(21)7-11/h2-3,6-8H,4-5H2,1H3,(H3,24,25,26).
What are the key properties of 2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile?
2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile has a molecular weight of 405.26 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 54537238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).