3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

C37H43ClN10O4 — CID 177008698

About 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 177008698) has the molecular formula C37H43ClN10O4 and a molecular weight of 727.27 g/mol. Its IUPAC name is 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 177008698
• Molecular Formula: C37H43ClN10O4
• Molecular Weight: 727.27 g/mol
• Exact Mass: 726.32
• IUPAC Name: 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCN(c4ncc(Cl)c(Nc5ccc6c(c5)n(CCC(C)(C)O)c(=O)n6C)n4)C4(CC4)C3)cc21
• InChI: InChI=1S/C37H43ClN10O4/c1-36(2,52)14-16-47-29-18-22(6-9-27(29)45(3)35(47)51)41-32-26(38)20-39-34(43-32)48-15-11-23(19-37(48)12-13-37)40-21-5-7-24-28(17-21)46(4)44-31(24)25-8-10-30(49)42-33(25)50/h5-7,9,17-18,20,23,25,40,52H,8,10-16,19H2,1-4H3,(H,39,41,43)(H,42,49,50)
• InChIKey: QIMRDQWBSYEDIX-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 164.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.27
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 177008698) is 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCN(c4ncc(Cl)c(Nc5ccc6c(c5)n(CCC(C)(C)O)c(=O)n6C)n4)C4(CC4)C3)cc21.

What is the InChIKey of 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is QIMRDQWBSYEDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN10O4/c1-36(2,52)14-16-47-29-18-22(6-9-27(29)45(3)35(47)51)41-32-26(38)20-39-34(43-32)48-15-11-23(19-37(48)12-13-37)40-21-5-7-24-28(17-21)46(4)44-31(24)25-8-10-30(49)42-33(25)50/h5-7,9,17-18,20,23,25,40,52H,8,10-16,19H2,1-4H3,(H,39,41,43)(H,42,49,50).

What are the key properties of 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 727.27 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4-azaspiro[2.5]octan-7-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177008698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).