3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C24H20F2N6O3 — CID 177248186

IUPAC3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1[C@](O)(C(F)F)NC2=O
InChIInChI=1S/C24H20F2N6O3/c1-12-6-14(4-3-5-27)7-13(2)17(12)35-19-15-16(18(33)31-24(15,34)20(25)26)29-21(30-19)32-23-8-22(9-23,10-23)11-28/h3-4,6-7,20,34H,8-10H2,1-2H3,(H,31,33)(H,29,30,32)/b4-3+/t22?,23?,24-/m0/s1
InChIKeyNSPNRXLEAFXLPQ-ZIIYEIGMSA-N
MW478.46 g/mol
LogP3.43
Rot. Bonds6

About 3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177248186) has the molecular formula C24H20F2N6O3 and a molecular weight of 478.46 g/mol. Its IUPAC name is 3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

Compound Name3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
PubChem CID177248186
Molecular FormulaC24H20F2N6O3
Molecular Weight478.46 g/mol
Exact Mass478.16
IUPAC Name3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1[C@](O)(C(F)F)NC2=O
InChIInChI=1S/C24H20F2N6O3/c1-12-6-14(4-3-5-27)7-13(2)17(12)35-19-15-16(18(33)31-24(15,34)20(25)26)29-21(30-19)32-23-8-22(9-23,10-23)11-28/h3-4,6-7,20,34H,8-10H2,1-2H3,(H,31,33)(H,29,30,32)/b4-3+/t22?,23?,24-/m0/s1
InChIKeyNSPNRXLEAFXLPQ-ZIIYEIGMSA-N
XLogP3.43
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile with MolForge

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Related Compounds

3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248138
3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248394
3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-6-[(1S,3R)-3-hydroxycyclopentyl]-5-methyl-7-oxopyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247952
3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247829
3-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-3-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247960
3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-[difluoro(methoxy)methyl]-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248115
3-[[(4R)-12-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-4-(hydroxymethyl)-2-methyl-7-oxo-3-oxa-6,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-10-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177248078
methyl 2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate
CID 177248041
3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-methyl-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247894
3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5,5-dimethyl-6-(1-methylpyrazol-4-yl)-7-oxopyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247921
3-[[13-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-methyl-8-oxo-3-thia-7,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-11-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247982
3-[[(1R,10S,13R)-3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-methyl-8-oxo-14-oxa-4,6,9-triazatetracyclo[7.5.0.02,7.010,13]tetradeca-2(7),3,5-trien-5-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
CID 177247970

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The IUPAC name of 3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177248186) is 3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.
What is the SMILES notation for 3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The canonical SMILES for 3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1[C@](O)(C(F)F)NC2=O.
What is the InChIKey of 3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The InChIKey is NSPNRXLEAFXLPQ-ZIIYEIGMSA-N. The full InChI is InChI=1S/C24H20F2N6O3/c1-12-6-14(4-3-5-27)7-13(2)17(12)35-19-15-16(18(33)31-24(15,34)20(25)26)29-21(30-19)32-23-8-22(9-23,10-23)11-28/h3-4,6-7,20,34H,8-10H2,1-2H3,(H,31,33)(H,29,30,32)/b4-3+/t22?,23?,24-/m0/s1.
What are the key properties of 3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 478.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(difluoromethyl)-5-hydroxy-7-oxo-6H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177248186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).