3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C49H72N10O5 — CID 147724914

About 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 147724914) has the molecular formula C49H72N10O5 and a molecular weight of 881.18 g/mol. Its IUPAC name is 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 147724914
• Molecular Formula: C49H72N10O5
• Molecular Weight: 881.18 g/mol
• Exact Mass: 880.57
• IUPAC Name: 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CCC[C@@H](C)Nc1ncc2c(C3CCC(CN4CCN(CCCO[C@H]5CCN(Cc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)C5)CC4)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C49H72N10O5/c1-4-6-33(2)51-48-50-28-40-41(32-58(46(40)53-48)37-12-14-38(60)15-13-37)36-10-7-34(8-11-36)29-56-24-22-55(23-25-56)20-5-26-64-39-19-21-57(31-39)30-35-9-16-42-44(27-35)54(3)49(63)59(42)43-17-18-45(61)52-47(43)62/h9,16,27-28,32-34,36-39,43,60H,4-8,10-15,17-26,29-31H2,1-3H3,(H,50,51,53)(H,52,61,62)/t33-,34?,36?,37?,38?,39+,43?/m1/s1
• InChIKey: GXHHUFJXMCNKMT-OQEQODCHSA-N
• XLogP: 5.71
• TPSA: 155.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.18
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 147724914) is 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CCC[C@@H](C)Nc1ncc2c(C3CCC(CN4CCN(CCCO[C@H]5CCN(Cc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)C5)CC4)CC3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is GXHHUFJXMCNKMT-OQEQODCHSA-N. The full InChI is InChI=1S/C49H72N10O5/c1-4-6-33(2)51-48-50-28-40-41(32-58(46(40)53-48)37-12-14-38(60)15-13-37)36-10-7-34(8-11-36)29-56-24-22-55(23-25-56)20-5-26-64-39-19-21-57(31-39)30-35-9-16-42-44(27-35)54(3)49(63)59(42)43-17-18-45(61)52-47(43)62/h9,16,27-28,32-34,36-39,43,60H,4-8,10-15,17-26,29-31H2,1-3H3,(H,50,51,53)(H,52,61,62)/t33-,34?,36?,37?,38?,39+,43?/m1/s1.

What are the key properties of 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 881.18 g/mol, XLogP of 5.71, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(3S)-3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2R)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexyl]methyl]piperazin-1-yl]propoxy]pyrrolidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 147724914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).