4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile

C25H26N8O3 — CID 123308912

IUPAC4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile
SMILESCC(C)(O)C#Cc1nc(O[C@H](CN)c2ccccc2)cc2c1nc(-c1nonc1N)n2CCCC#N
InChIInChI=1S/C25H26N8O3/c1-25(2,34)11-10-17-21-18(14-20(29-17)35-19(15-27)16-8-4-3-5-9-16)33(13-7-6-12-26)24(30-21)22-23(28)32-36-31-22/h3-5,8-9,14,19,34H,6-7,13,15,27H2,1-2H3,(H2,28,32)/t19-/m1/s1
InChIKeyAWTLIHNAVUQEOP-LJQANCHMSA-N
MW486.54 g/mol
LogP2.57
Rot. Bonds8

About 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile (PubChem CID 123308912) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile
PubChem CID123308912
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Name4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile
SMILESCC(C)(O)C#Cc1nc(O[C@H](CN)c2ccccc2)cc2c1nc(-c1nonc1N)n2CCCC#N
InChIInChI=1S/C25H26N8O3/c1-25(2,34)11-10-17-21-18(14-20(29-17)35-19(15-27)16-8-4-3-5-9-16)33(13-7-6-12-26)24(30-21)22-23(28)32-36-31-22/h3-5,8-9,14,19,34H,6-7,13,15,27H2,1-2H3,(H2,28,32)/t19-/m1/s1
InChIKeyAWTLIHNAVUQEOP-LJQANCHMSA-N
XLogP2.57
TPSA174.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile?
The IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile (CID 123308912) is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile?
The canonical SMILES for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile is CC(C)(O)C#Cc1nc(O[C@H](CN)c2ccccc2)cc2c1nc(-c1nonc1N)n2CCCC#N.
What is the InChIKey of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile?
The InChIKey is AWTLIHNAVUQEOP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-25(2,34)11-10-17-21-18(14-20(29-17)35-19(15-27)16-8-4-3-5-9-16)33(13-7-6-12-26)24(30-21)22-23(28)32-36-31-22/h3-5,8-9,14,19,34H,6-7,13,15,27H2,1-2H3,(H2,28,32)/t19-/m1/s1.
What are the key properties of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile?
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile has a molecular weight of 486.54 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-2-amino-1-phenylethoxy]-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-1-yl]butanenitrile is sourced from PubChem (CID 123308912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).