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

C23H19ClN6O3 — CID 177248227

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

3-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177248227) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is 3-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177248227
• Molecular Formula: C23H19ClN6O3
• Molecular Weight: 462.90 g/mol
• Exact Mass: 462.12
• IUPAC Name: 3-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: COc1cc(/C=C/C#N)cc(Cl)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1[C@@H](C)NC2=O
• InChI: InChI=1S/C23H19ClN6O3/c1-12-16-17(19(31)27-12)28-21(30-23-8-22(9-23,10-23)11-26)29-20(16)33-18-14(24)6-13(4-3-5-25)7-15(18)32-2/h3-4,6-7,12H,8-10H2,1-2H3,(H,27,31)(H,28,29,30)/b4-3+/t12-,22?,23?/m1/s1
• InChIKey: KZFLYQZLZCHAMA-AELFCQMYSA-N
• XLogP: 4.13
• TPSA: 132.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.90
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-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-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177248227) is 3-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-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-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-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-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is COc1cc(/C=C/C#N)cc(Cl)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1[C@@H](C)NC2=O.

What is the InChIKey of 3-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is KZFLYQZLZCHAMA-AELFCQMYSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c1-12-16-17(19(31)27-12)28-21(30-23-8-22(9-23,10-23)11-26)29-20(16)33-18-14(24)6-13(4-3-5-25)7-15(18)32-2/h3-4,6-7,12H,8-10H2,1-2H3,(H,27,31)(H,28,29,30)/b4-3+/t12-,22?,23?/m1/s1.

What are the key properties of 3-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-5-methyl-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-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 462.90 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5R)-4-[2-chloro-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-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 177248227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).