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

C31H33ClN10O3 — CID 169265660

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

3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 169265660) has the molecular formula C31H33ClN10O3 and a molecular weight of 629.13 g/mol. Its IUPAC name is 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 169265660
• Molecular Formula: C31H33ClN10O3
• Molecular Weight: 629.13 g/mol
• Exact Mass: 628.24
• IUPAC Name: 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3cnc4c(c3)CC(=O)N4C)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1
• InChI: InChI=1S/C31H33ClN10O3/c1-16-15-42(31-34-14-22(32)28(38-31)36-19-10-17-11-26(44)40(2)29(17)33-13-19)9-8-23(16)35-18-4-5-20-24(12-18)41(3)39-27(20)21-6-7-25(43)37-30(21)45/h4-5,10,12-14,16,21,23,35H,6-9,11,15H2,1-3H3,(H,34,36,38)(H,37,43,45)/t16-,21?,23-/m1/s1
• InChIKey: MUIAMVKRHCKDTF-ONVWQOPBSA-N
• XLogP: 3.52
• TPSA: 150.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.13
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
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-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 169265660) is 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is C[C@@H]1CN(c2ncc(Cl)c(Nc3cnc4c(c3)CC(=O)N4C)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1.

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

The InChIKey is MUIAMVKRHCKDTF-ONVWQOPBSA-N. The full InChI is InChI=1S/C31H33ClN10O3/c1-16-15-42(31-34-14-22(32)28(38-31)36-19-10-17-11-26(44)40(2)29(17)33-13-19)9-8-23(16)35-18-4-5-20-24(12-18)41(3)39-27(20)21-6-7-25(43)37-30(21)45/h4-5,10,12-14,16,21,23,35H,6-9,11,15H2,1-3H3,(H,34,36,38)(H,37,43,45)/t16-,21?,23-/m1/s1.

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

3-[6-[[(3R,4R)-1-[5-chloro-4-[(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 629.13 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 11 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-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169265660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).