5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile

C25H26N4O3 — CID 4016203

IUPAC5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
SMILESCCCCOc1nc2c(o1)N(c1ccccc1)C(N)=C(C#N)C2c1ccc(C)c(OC)c1
InChIInChI=1S/C25H26N4O3/c1-4-5-13-31-25-28-22-21(17-12-11-16(2)20(14-17)30-3)19(15-26)23(27)29(24(22)32-25)18-9-7-6-8-10-18/h6-12,14,21H,4-5,13,27H2,1-3H3
InChIKeyHZOFOPBIIGQXRU-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.15
Rot. Bonds7

About 5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile

5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile (PubChem CID 4016203) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
PubChem CID4016203
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
SMILESCCCCOc1nc2c(o1)N(c1ccccc1)C(N)=C(C#N)C2c1ccc(C)c(OC)c1
InChIInChI=1S/C25H26N4O3/c1-4-5-13-31-25-28-22-21(17-12-11-16(2)20(14-17)30-3)19(15-26)23(27)29(24(22)32-25)18-9-7-6-8-10-18/h6-12,14,21H,4-5,13,27H2,1-3H3
InChIKeyHZOFOPBIIGQXRU-UHFFFAOYSA-N
XLogP5.15
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7S)-5-amino-7-(4-butoxy-3-methylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 7801512
(7R)-5-amino-2-methyl-7-phenyl-4-pyridin-3-yl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 7378440
5-amino-7-(4-butoxy-3-propylphenyl)-2-methoxy-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 3596591
5-amino-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2-methyl-4-(4-methylphenyl)-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 23792988
2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 5229918
(4S)-6-amino-4-(3-butoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7241402
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552
(3S,3aS,6aS)-3-(4-butoxy-3-methoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92540763
(7S)-5-amino-7-(4-methoxy-3-methylphenyl)-2-methyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 722164
(3R,3aR,6aR)-3-(4-butoxy-3-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354328
(3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124773812
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The IUPAC name of 5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile (CID 4016203) is 5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile is CCCCOc1nc2c(o1)N(c1ccccc1)C(N)=C(C#N)C2c1ccc(C)c(OC)c1.
What is the InChIKey of 5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
The InChIKey is HZOFOPBIIGQXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-4-5-13-31-25-28-22-21(17-12-11-16(2)20(14-17)30-3)19(15-26)23(27)29(24(22)32-25)18-9-7-6-8-10-18/h6-12,14,21H,4-5,13,27H2,1-3H3.
What are the key properties of 5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile?
5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile has a molecular weight of 430.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-butoxy-7-(3-methoxy-4-methylphenyl)-4-phenyl-7H-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile is sourced from PubChem (CID 4016203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).