3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C48H61N9O6S — CID 170953743

About 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170953743) has the molecular formula C48H61N9O6S and a molecular weight of 892.14 g/mol. Its IUPAC name is 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170953743
• Molecular Formula: C48H61N9O6S
• Molecular Weight: 892.14 g/mol
• Exact Mass: 891.45
• IUPAC Name: 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1nc(C2CCC(C)(O)CC2)c2c(ccn2C)n1
• InChI: InChI=1S/C48H61N9O6S/c1-30-26-33(8-9-35(30)49-45-50-36-16-21-53(3)42(36)41(52-45)32-12-17-47(2,61)18-13-32)64(62,63)34-27-48(28-34)19-24-55(25-20-48)29-31-14-22-56(23-15-31)37-6-5-7-38-43(37)54(4)46(60)57(38)39-10-11-40(58)51-44(39)59/h5-9,16,21,26,31-32,34,39,61H,10-15,17-20,22-25,27-29H2,1-4H3,(H,49,50,52)(H,51,58,59)
• InChIKey: JXGKRBSTZBRPDU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 176.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.14
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170953743) is 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1nc(C2CCC(C)(O)CC2)c2c(ccn2C)n1.

What is the InChIKey of 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is JXGKRBSTZBRPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N9O6S/c1-30-26-33(8-9-35(30)49-45-50-36-16-21-53(3)42(36)41(52-45)32-12-17-47(2,61)18-13-32)64(62,63)34-27-48(28-34)19-24-55(25-20-48)29-31-14-22-56(23-15-31)37-6-5-7-38-43(37)54(4)46(60)57(38)39-10-11-40(58)51-44(39)59/h5-9,16,21,26,31-32,34,39,61H,10-15,17-20,22-25,27-29H2,1-4H3,(H,49,50,52)(H,51,58,59).

What are the key properties of 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 892.14 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[2-[4-[[4-(4-hydroxy-4-methylcyclohexyl)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170953743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).