3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

C₃₅H₄₀ClN₉O₄ — CID 169265794

About 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 169265794) has the molecular formula C₃₅H₄₀ClN₉O₄ and a molecular weight of 686.22 g/mol. Its IUPAC name is 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 169265794
• Molecular Formula: C₃₅H₄₀ClN₉O₄
• Molecular Weight: 686.22 g/mol
• Exact Mass: 685.29
• IUPAC Name: 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-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)C6)n4)CC3)cc21
• InChI: InChI=1S/C35H40ClN9O4/c1-35(2,49)12-15-45-27-17-23(5-4-20(27)16-30(45)47)39-32-26(36)19-37-34(41-32)44-13-10-21(11-14-44)38-22-6-7-24-28(18-22)43(3)42-31(24)25-8-9-29(46)40-33(25)48/h4-7,17-19,21,25,38,49H,8-16H2,1-3H3,(H,37,39,41)(H,40,46,48)
• InChIKey: IIURGMFFDSQGHH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 157.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.22
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 169265794) is 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-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)C6)n4)CC3)cc21.

What is the InChIKey of 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is IIURGMFFDSQGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN9O4/c1-35(2,49)12-15-45-27-17-23(5-4-20(27)16-30(45)47)39-32-26(36)19-37-34(41-32)44-13-10-21(11-14-44)38-22-6-7-24-28(18-22)43(3)42-31(24)25-8-9-29(46)40-33(25)48/h4-7,17-19,21,25,38,49H,8-16H2,1-3H3,(H,37,39,41)(H,40,46,48).

What are the key properties of 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 686.22 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169265794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169265794 — identifiers, structure, computed properties (public domain)

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