benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C32H34ClN7O2 — CID 90691026

About benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 90691026) has the molecular formula C32H34ClN7O2 and a molecular weight of 584.12 g/mol. Its IUPAC name is benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
• PubChem CID: 90691026
• Molecular Formula: C32H34ClN7O2
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.25
• IUPAC Name: benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
• SMILES: Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4\C[C@@H]5CN(C(=O)OCc6ccccc6)C[C@@H]5C4)c23)CC1
• InChI: InChI=1S/C32H34ClN7O2/c1-21-7-8-26(33)16-28(21)38-9-11-39(12-10-38)31-29-27(36-37-30(29)34-20-35-31)15-23-13-24-17-40(18-25(24)14-23)32(41)42-19-22-5-3-2-4-6-22/h2-8,15-16,20,24-25H,9-14,17-19H2,1H3,(H,34,35,36,37)/b23-15-/t24-,25+/m0/s1
• InChIKey: MFKRXVSUXUOTFP-SMZUASBWSA-N
• XLogP: 5.70
• TPSA: 90.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?

The IUPAC name of benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 90691026) is benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

What is the SMILES notation for benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?

The canonical SMILES for benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(/C=C4\C[C@@H]5CN(C(=O)OCc6ccccc6)C[C@@H]5C4)c23)CC1.

What is the InChIKey of benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?

The InChIKey is MFKRXVSUXUOTFP-SMZUASBWSA-N. The full InChI is InChI=1S/C32H34ClN7O2/c1-21-7-8-26(33)16-28(21)38-9-11-39(12-10-38)31-29-27(36-37-30(29)34-20-35-31)15-23-13-24-17-40(18-25(24)14-23)32(41)42-19-22-5-3-2-4-6-22/h2-8,15-16,20,24-25H,9-14,17-19H2,1H3,(H,34,35,36,37)/b23-15-/t24-,25+/m0/s1.

What are the key properties of benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?

benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 584.12 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3aR,6aS)-5-[[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 90691026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).