6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile

C28H21N5O2 — CID 89496193

IUPAC6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(Oc3ccncc3)c(N)cc2c1Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H21N5O2/c29-16-20-17-32-26-15-27(35-23-10-12-31-13-11-23)25(30)14-24(26)28(20)33-21-6-8-22(9-7-21)34-18-19-4-2-1-3-5-19/h1-15,17H,18,30H2,(H,32,33)
InChIKeyRUPRRGAWVDGBFA-UHFFFAOYSA-N
MW459.51 g/mol
LogP6.20
Rot. Bonds7

About 6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile

6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile (PubChem CID 89496193) has the molecular formula C28H21N5O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile
PubChem CID89496193
Molecular FormulaC28H21N5O2
Molecular Weight459.51 g/mol
Exact Mass459.17
IUPAC Name6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(Oc3ccncc3)c(N)cc2c1Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H21N5O2/c29-16-20-17-32-26-15-27(35-23-10-12-31-13-11-23)25(30)14-24(26)28(20)33-21-6-8-22(9-7-21)34-18-19-4-2-1-3-5-19/h1-15,17H,18,30H2,(H,32,33)
InChIKeyRUPRRGAWVDGBFA-UHFFFAOYSA-N
XLogP6.20
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 56.20
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-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile (CID 89496193) is 6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile is N#Cc1cnc2cc(Oc3ccncc3)c(N)cc2c1Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile?
The InChIKey is RUPRRGAWVDGBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O2/c29-16-20-17-32-26-15-27(35-23-10-12-31-13-11-23)25(30)14-24(26)28(20)33-21-6-8-22(9-7-21)34-18-19-4-2-1-3-5-19/h1-15,17H,18,30H2,(H,32,33).
What are the key properties of 6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile?
6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile has a molecular weight of 459.51 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile is sourced from PubChem (CID 89496193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).