3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C33H32ClN9O3 — CID 176947843

About 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176947843) has the molecular formula C33H32ClN9O3 and a molecular weight of 638.13 g/mol. Its IUPAC name is 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176947843
• Molecular Formula: C33H32ClN9O3
• Molecular Weight: 638.13 g/mol
• Exact Mass: 637.23
• IUPAC Name: 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C#C[C@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)CC(=O)N4C)n2)C[C@@H](C)N1c1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1
• InChI: InChI=1S/C33H32ClN9O3/c1-5-21-17-42(33-35-15-25(34)31(38-33)36-20-6-10-26-19(12-20)13-29(45)40(26)3)16-18(2)43(21)22-7-8-23-27(14-22)41(4)39-30(23)24-9-11-28(44)37-32(24)46/h1,6-8,10,12,14-15,18,21,24H,9,11,13,16-17H2,2-4H3,(H,35,36,38)(H,37,44,46)/t18-,21+,24?/m1/s1
• InChIKey: OTWKJTRFSPOBMI-BGNYOVEWSA-N
• XLogP: 3.52
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.13
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176947843) is 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is C#C[C@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)CC(=O)N4C)n2)C[C@@H](C)N1c1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1.

What is the InChIKey of 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is OTWKJTRFSPOBMI-BGNYOVEWSA-N. The full InChI is InChI=1S/C33H32ClN9O3/c1-5-21-17-42(33-35-15-25(34)31(38-33)36-20-6-10-26-19(12-20)13-29(45)40(26)3)16-18(2)43(21)22-7-8-23-27(14-22)41(4)39-30(23)24-9-11-28(44)37-32(24)46/h1,6-8,10,12,14-15,18,21,24H,9,11,13,16-17H2,2-4H3,(H,35,36,38)(H,37,44,46)/t18-,21+,24?/m1/s1.

What are the key properties of 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 638.13 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176947843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).