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

C33H36ClN9O3 — CID 169265824

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

3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]-3-methylpiperidine-2,6-dione (PubChem CID 169265824) has the molecular formula C33H36ClN9O3 and a molecular weight of 642.16 g/mol. Its IUPAC name is 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]-3-methylpiperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]-3-methylpiperidine-2,6-dione
• PubChem CID: 169265824
• Molecular Formula: C33H36ClN9O3
• Molecular Weight: 642.16 g/mol
• Exact Mass: 641.26
• IUPAC Name: 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]-3-methylpiperidine-2,6-dione
• SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)CC(=O)N4C)n2)CC[C@H]1Nc1ccc2c(C3(C)CCC(=O)NC3=O)nn(C)c2c1
• InChI: InChI=1S/C33H36ClN9O3/c1-18-17-43(32-35-16-23(34)30(39-32)37-20-6-8-25-19(13-20)14-28(45)41(25)3)12-10-24(18)36-21-5-7-22-26(15-21)42(4)40-29(22)33(2)11-9-27(44)38-31(33)46/h5-8,13,15-16,18,24,36H,9-12,14,17H2,1-4H3,(H,35,37,39)(H,38,44,46)/t18-,24-,33?/m1/s1
• InChIKey: GELVSUDMEVCNOE-WMKOVFAYSA-N
• XLogP: 4.30
• TPSA: 137.38 Ų
• H-Bond Donors: 3
• 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	4.30
H-Bond Donors ≤ 5	3
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-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]-3-methylpiperidine-2,6-dione?

The IUPAC name of 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]-3-methylpiperidine-2,6-dione (CID 169265824) is 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]-3-methylpiperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]-3-methylpiperidine-2,6-dione is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)CC(=O)N4C)n2)CC[C@H]1Nc1ccc2c(C3(C)CCC(=O)NC3=O)nn(C)c2c1.

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

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

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

3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]-3-methylpiperidine-2,6-dione has a molecular weight of 642.16 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 169265824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).