2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine

C27H17N7O — CID 168838834

IUPAC2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine
SMILES[C-]#[N+]c1ccc2nccc(Nc3cccc(-c4nc5ncc(Nc6ccncc6)cc5o4)c3)c2c1
InChIInChI=1S/C27H17N7O/c1-28-19-5-6-23-22(14-19)24(9-12-30-23)33-20-4-2-3-17(13-20)27-34-26-25(35-27)15-21(16-31-26)32-18-7-10-29-11-8-18/h2-16H,(H,29,32)(H,30,33)
InChIKeyNGFDJPODAVKPKX-UHFFFAOYSA-N
MW455.48 g/mol
LogP6.87
Rot. Bonds5

About 2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine

2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine (PubChem CID 168838834) has the molecular formula C27H17N7O and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine.

Molecular Properties

Compound Name2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine
PubChem CID168838834
Molecular FormulaC27H17N7O
Molecular Weight455.48 g/mol
Exact Mass455.15
IUPAC Name2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine
SMILES[C-]#[N+]c1ccc2nccc(Nc3cccc(-c4nc5ncc(Nc6ccncc6)cc5o4)c3)c2c1
InChIInChI=1S/C27H17N7O/c1-28-19-5-6-23-22(14-19)24(9-12-30-23)33-20-4-2-3-17(13-20)27-34-26-25(35-27)15-21(16-31-26)32-18-7-10-29-11-8-18/h2-16H,(H,29,32)(H,30,33)
InChIKeyNGFDJPODAVKPKX-UHFFFAOYSA-N
XLogP6.87
TPSA93.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine?
The IUPAC name of 2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine (CID 168838834) is 2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine.
What is the SMILES notation for 2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine?
The canonical SMILES for 2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine is [C-]#[N+]c1ccc2nccc(Nc3cccc(-c4nc5ncc(Nc6ccncc6)cc5o4)c3)c2c1.
What is the InChIKey of 2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine?
The InChIKey is NGFDJPODAVKPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N7O/c1-28-19-5-6-23-22(14-19)24(9-12-30-23)33-20-4-2-3-17(13-20)27-34-26-25(35-27)15-21(16-31-26)32-18-7-10-29-11-8-18/h2-16H,(H,29,32)(H,30,33).
What are the key properties of 2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine?
2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine has a molecular weight of 455.48 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-isocyanoquinolin-4-yl)amino]phenyl]-N-pyridin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine is sourced from PubChem (CID 168838834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).