6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile

C20H17ClFN5O — CID 11689805

IUPAC6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(N3CCOCC3)c(N)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17ClFN5O/c21-15-7-13(1-2-16(15)22)26-20-12(10-23)11-25-18-9-19(17(24)8-14(18)20)27-3-5-28-6-4-27/h1-2,7-9,11H,3-6,24H2,(H,25,26)
InChIKeyAUXVAFVQXZGTFN-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.06
Rot. Bonds3

About 6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile

6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile (PubChem CID 11689805) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is 6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile
PubChem CID11689805
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC Name6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(N3CCOCC3)c(N)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17ClFN5O/c21-15-7-13(1-2-16(15)22)26-20-12(10-23)11-25-18-9-19(17(24)8-14(18)20)27-3-5-28-6-4-27/h1-2,7-9,11H,3-6,24H2,(H,25,26)
InChIKeyAUXVAFVQXZGTFN-UHFFFAOYSA-N
XLogP4.06
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile (CID 11689805) is 6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile is N#Cc1cnc2cc(N3CCOCC3)c(N)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile?
The InChIKey is AUXVAFVQXZGTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c21-15-7-13(1-2-16(15)22)26-20-12(10-23)11-25-18-9-19(17(24)8-14(18)20)27-3-5-28-6-4-27/h1-2,7-9,11H,3-6,24H2,(H,25,26).
What are the key properties of 6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile?
6-amino-4-(3-chloro-4-fluoroanilino)-7-morpholin-4-ylquinoline-3-carbonitrile has a molecular weight of 397.84 g/mol, XLogP of 4.06, 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-morpholin-4-ylquinoline-3-carbonitrile is sourced from PubChem (CID 11689805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).