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

C29H30N6O4 — CID 177247952

About 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

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 (PubChem CID 177247952) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177247952
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: 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
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C(C)(O)N([C@H]1CC[C@@H](O)C1)C2=O
• InChI: InChI=1S/C29H30N6O4/c1-16-9-18(5-4-8-30)10-17(2)23(16)39-24-21-22(25(37)35(27(21,3)38)19-6-7-20(36)11-19)32-26(33-24)34-29-12-28(13-29,14-29)15-31/h4-5,9-10,19-20,36,38H,6-7,11-14H2,1-3H3,(H,32,33,34)/b5-4+/t19-,20+,27?,28?,29?/m0/s1
• InChIKey: GRROOUBKUSASLF-LLWUSCJTSA-N
• XLogP: 3.81
• TPSA: 155.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C(C)(O)N([C@H]1CC[C@@H](O)C1)C2=O.

What is the InChIKey of 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?

The InChIKey is GRROOUBKUSASLF-LLWUSCJTSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-16-9-18(5-4-8-30)10-17(2)23(16)39-24-21-22(25(37)35(27(21,3)38)19-6-7-20(36)11-19)32-26(33-24)34-29-12-28(13-29,14-29)15-31/h4-5,9-10,19-20,36,38H,6-7,11-14H2,1-3H3,(H,32,33,34)/b5-4+/t19-,20+,27?,28?,29?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 526.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 177247952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).