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

C33H36ClN9O3 — CID 176947824

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

3-[6-[[(2R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-methylpiperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176947824) has the molecular formula C33H36ClN9O3 and a molecular weight of 642.16 g/mol. Its IUPAC name is 3-[6-[[(2R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-methylpiperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-methylpiperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176947824
• Molecular Formula: C33H36ClN9O3
• Molecular Weight: 642.16 g/mol
• Exact Mass: 641.26
• IUPAC Name: 3-[6-[[(2R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-methylpiperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CC(N(C)c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CCN1c1ncc(Cl)c(Nc2ccc3c(c2)CC(=O)N3C)n1
• InChI: InChI=1S/C33H36ClN9O3/c1-18-13-22(40(2)21-6-7-23-27(16-21)42(4)39-30(23)24-8-10-28(44)37-32(24)46)11-12-43(18)33-35-17-25(34)31(38-33)36-20-5-9-26-19(14-20)15-29(45)41(26)3/h5-7,9,14,16-18,22,24H,8,10-13,15H2,1-4H3,(H,35,36,38)(H,37,44,46)/t18-,22?,24?/m1/s1
• InChIKey: LIPGFQFCGMXVGM-UHFFSCBYSA-N
• XLogP: 4.29
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.16
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[(2R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-methylpiperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176947824) is 3-[6-[[(2R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-methylpiperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[(2R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-methylpiperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione is C[C@@H]1CC(N(C)c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CCN1c1ncc(Cl)c(Nc2ccc3c(c2)CC(=O)N3C)n1.

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

The InChIKey is LIPGFQFCGMXVGM-UHFFSCBYSA-N. The full InChI is InChI=1S/C33H36ClN9O3/c1-18-13-22(40(2)21-6-7-23-27(16-21)42(4)39-30(23)24-8-10-28(44)37-32(24)46)11-12-43(18)33-35-17-25(34)31(38-33)36-20-5-9-26-19(14-20)15-29(45)41(26)3/h5-7,9,14,16-18,22,24H,8,10-13,15H2,1-4H3,(H,35,36,38)(H,37,44,46)/t18-,22?,24?/m1/s1.

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

3-[6-[[(2R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-methylpiperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 642.16 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-methylpiperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176947824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).