6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile

C25H23ClFN5O — CID 163562453

IUPAC6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile
SMILESCC(C)(C#Cc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1N)N1CCOCC1
InChIInChI=1S/C25H23ClFN5O/c1-25(2,32-7-9-33-10-8-32)6-5-16-11-23-19(13-22(16)29)24(17(14-28)15-30-23)31-18-3-4-21(27)20(26)12-18/h3-4,11-13,15H,7-10,29H2,1-2H3,(H,30,31)
InChIKeyFSJXXCMAOQLJKT-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.69
Rot. Bonds3

About 6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile

6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile (PubChem CID 163562453) has the molecular formula C25H23ClFN5O and a molecular weight of 463.94 g/mol. Its IUPAC name is 6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile
PubChem CID163562453
Molecular FormulaC25H23ClFN5O
Molecular Weight463.94 g/mol
Exact Mass463.16
IUPAC Name6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile
SMILESCC(C)(C#Cc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1N)N1CCOCC1
InChIInChI=1S/C25H23ClFN5O/c1-25(2,32-7-9-33-10-8-32)6-5-16-11-23-19(13-22(16)29)24(17(14-28)15-30-23)31-18-3-4-21(27)20(26)12-18/h3-4,11-13,15H,7-10,29H2,1-2H3,(H,30,31)
InChIKeyFSJXXCMAOQLJKT-UHFFFAOYSA-N
XLogP4.69
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine
CID 58998309
4-(3-chloro-4-fluoroanilino)-6-ethylquinoline-3-carbonitrile;hydrochloride
CID 45283835
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
N-[4-(3-chloro-4-morpholin-4-ylanilino)-3-cyano-7-methylquinolin-6-yl]acetamide
CID 158177329
4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile
CID 166596616
4-(3-chloro-4-fluoroanilino)-6-[(4-cyanophenyl)methylamino]quinoline-3-carbonitrile
CID 69258656
6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496232
4-(4-chloro-2-fluoroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 10140112
4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
CID 69259031
N-[5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
CID 137371034
4-(3-chloro-4-fluoroanilino)-6-[(pyridin-3-ylamino)methyl]-1,7-naphthyridine-3-carbonitrile
CID 73011300
6-chloro-4-(4-fluoroanilino)quinoline-3-carbonitrile
CID 50768733

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile (CID 163562453) is 6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile is CC(C)(C#Cc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1N)N1CCOCC1.
What is the InChIKey of 6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile?
The InChIKey is FSJXXCMAOQLJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O/c1-25(2,32-7-9-33-10-8-32)6-5-16-11-23-19(13-22(16)29)24(17(14-28)15-30-23)31-18-3-4-21(27)20(26)12-18/h3-4,11-13,15H,7-10,29H2,1-2H3,(H,30,31).
What are the key properties of 6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile?
6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile has a molecular weight of 463.94 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile is sourced from PubChem (CID 163562453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).