3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

About 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177247828) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

Compound Name	3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
PubChem CID	177247828
Molecular Formula	C26H27N7O3
Molecular Weight	485.55 g/mol
Exact Mass	485.22
IUPAC Name	3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
SMILES	Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2[nH]c(=O)n(C[C@H](C)CO)c12
InChI	InChI=1S/C26H27N7O3/c1-15(10-34)9-33-19-21(30-24(33)35)29-23(32-26-11-25(12-26,13-26)14-28)31-22(19)36-20-16(2)7-18(5-4-6-27)8-17(20)3/h4-5,7-8,15,34H,9-13H2,1-3H3,(H2,29,30,31,32,35)/b5-4+/t15-,25?,26?/m0/s1
InChIKey	AFXIBLJZOIDLAR-CHXPNPRBSA-N
XLogP	3.55
TPSA	152.64 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177247828) is 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2[nH]c(=O)n(C[C@H](C)CO)c12.

What is the InChIKey of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is AFXIBLJZOIDLAR-CHXPNPRBSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-15(10-34)9-33-19-21(30-24(33)35)29-23(32-26-11-25(12-26,13-26)14-28)31-22(19)36-20-16(2)7-18(5-4-6-27)8-17(20)3/h4-5,7-8,15,34H,9-13H2,1-3H3,(H2,29,30,31,32,35)/b5-4+/t15-,25?,26?/m0/s1.

What are the key properties of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 485.55 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-[(2S)-3-hydroxy-2-methylpropyl]-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177247828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).