6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile

C19H18FN5O2 — CID 145053261

IUPAC6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile
SMILESCCCOc1cc2nnc(C#N)c(Nc3ccc(OC)c(F)c3)c2cc1N
InChIInChI=1S/C19H18FN5O2/c1-3-6-27-18-9-15-12(8-14(18)22)19(16(10-21)25-24-15)23-11-4-5-17(26-2)13(20)7-11/h4-5,7-9H,3,6,22H2,1-2H3,(H,23,24)
InChIKeyBNVQRFVIUUANIU-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.76
Rot. Bonds6

About 6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile

6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile (PubChem CID 145053261) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is 6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile
PubChem CID145053261
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile
SMILESCCCOc1cc2nnc(C#N)c(Nc3ccc(OC)c(F)c3)c2cc1N
InChIInChI=1S/C19H18FN5O2/c1-3-6-27-18-9-15-12(8-14(18)22)19(16(10-21)25-24-15)23-11-4-5-17(26-2)13(20)7-11/h4-5,7-9H,3,6,22H2,1-2H3,(H,23,24)
InChIKeyBNVQRFVIUUANIU-UHFFFAOYSA-N
XLogP3.76
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile?
The IUPAC name of 6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile (CID 145053261) is 6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile is CCCOc1cc2nnc(C#N)c(Nc3ccc(OC)c(F)c3)c2cc1N.
What is the InChIKey of 6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile?
The InChIKey is BNVQRFVIUUANIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-3-6-27-18-9-15-12(8-14(18)22)19(16(10-21)25-24-15)23-11-4-5-17(26-2)13(20)7-11/h4-5,7-9H,3,6,22H2,1-2H3,(H,23,24).
What are the key properties of 6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile?
6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile has a molecular weight of 367.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-fluoro-4-methoxyanilino)-7-propoxycinnoline-3-carbonitrile is sourced from PubChem (CID 145053261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).