3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C24H21ClN6O2 — CID 177247857

IUPAC3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCCc1cc(/C=C/C#N)cc(Cl)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C(C)NC2=O
InChIInChI=1S/C24H21ClN6O2/c1-3-15-7-14(5-4-6-26)8-16(25)19(15)33-21-17-13(2)28-20(32)18(17)29-22(30-21)31-24-9-23(10-24,11-24)12-27/h4-5,7-8,13H,3,9-11H2,1-2H3,(H,28,32)(H,29,30,31)/b5-4+
InChIKeyBWOGDPUUXKASJL-SNAWJCMRSA-N
MW460.93 g/mol
LogP4.68
Rot. Bonds6

About 3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177247857) has the molecular formula C24H21ClN6O2 and a molecular weight of 460.93 g/mol. Its IUPAC name is 3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

Compound Name3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
PubChem CID177247857
Molecular FormulaC24H21ClN6O2
Molecular Weight460.93 g/mol
Exact Mass460.14
IUPAC Name3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
SMILESCCc1cc(/C=C/C#N)cc(Cl)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C(C)NC2=O
InChIInChI=1S/C24H21ClN6O2/c1-3-15-7-14(5-4-6-26)8-16(25)19(15)33-21-17-13(2)28-20(32)18(17)29-22(30-21)31-24-9-23(10-24,11-24)12-27/h4-5,7-8,13H,3,9-11H2,1-2H3,(H,28,32)(H,29,30,31)/b5-4+
InChIKeyBWOGDPUUXKASJL-SNAWJCMRSA-N
XLogP4.68
TPSA123.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The IUPAC name of 3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177247857) is 3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.
What is the SMILES notation for 3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The canonical SMILES for 3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is CCc1cc(/C=C/C#N)cc(Cl)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C(C)NC2=O.
What is the InChIKey of 3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
The InChIKey is BWOGDPUUXKASJL-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H21ClN6O2/c1-3-15-7-14(5-4-6-26)8-16(25)19(15)33-21-17-13(2)28-20(32)18(17)29-22(30-21)31-24-9-23(10-24,11-24)12-27/h4-5,7-8,13H,3,9-11H2,1-2H3,(H,28,32)(H,29,30,31)/b5-4+.
What are the key properties of 3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?
3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 460.93 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-ethylphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177247857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).