[2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone

C24H20N4O2 — CID 67549565

IUPAC[2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone
SMILESCOc1ccc(Nc2cncc(-c3cccc(C(=O)c4ccccn4)c3N)c2)cc1
InChIInChI=1S/C24H20N4O2/c1-30-19-10-8-17(9-11-19)28-18-13-16(14-26-15-18)20-5-4-6-21(23(20)25)24(29)22-7-2-3-12-27-22/h2-15,28H,25H2,1H3
InChIKeyZXLNECJYDBELOY-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.71
Rot. Bonds6

About [2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone

[2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone (PubChem CID 67549565) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is [2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone
PubChem CID67549565
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name[2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone
SMILESCOc1ccc(Nc2cncc(-c3cccc(C(=O)c4ccccn4)c3N)c2)cc1
InChIInChI=1S/C24H20N4O2/c1-30-19-10-8-17(9-11-19)28-18-13-16(14-26-15-18)20-5-4-6-21(23(20)25)24(29)22-7-2-3-12-27-22/h2-15,28H,25H2,1H3
InChIKeyZXLNECJYDBELOY-UHFFFAOYSA-N
XLogP4.71
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone?
The IUPAC name of [2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone (CID 67549565) is [2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone?
The canonical SMILES for [2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone is COc1ccc(Nc2cncc(-c3cccc(C(=O)c4ccccn4)c3N)c2)cc1.
What is the InChIKey of [2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone?
The InChIKey is ZXLNECJYDBELOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-30-19-10-8-17(9-11-19)28-18-13-16(14-26-15-18)20-5-4-6-21(23(20)25)24(29)22-7-2-3-12-27-22/h2-15,28H,25H2,1H3.
What are the key properties of [2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone?
[2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone has a molecular weight of 396.45 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[5-(4-methoxyanilino)-3-pyridinyl]phenyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 67549565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).