2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C39H44ClN11O5 — CID 170629864

About 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 170629864) has the molecular formula C39H44ClN11O5 and a molecular weight of 782.31 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 170629864
• Molecular Formula: C39H44ClN11O5
• Molecular Weight: 782.31 g/mol
• Exact Mass: 781.32
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCN(C[C@H]5CCN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)C5)CC4)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C39H44ClN11O5/c1-41-34(53)22-56-32-17-24-16-25(4-8-30(24)47(2)38(32)55)43-36-29(40)19-42-39(45-36)50-14-12-49(13-15-50)20-23-10-11-51(21-23)26-5-6-27-31(18-26)48(3)46-35(27)28-7-9-33(52)44-37(28)54/h4-6,8,16-19,23,28H,7,9-15,20-22H2,1-3H3,(H,41,53)(H,42,43,45)(H,44,52,54)/t23-,28?/m1/s1
• InChIKey: MYGFKSYQDIFUIK-YFIOFSHDSA-N
• XLogP: 2.91
• TPSA: 171.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.31
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 170629864) is 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(C[C@H]5CCN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)C5)CC4)ncc3Cl)ccc2n(C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is MYGFKSYQDIFUIK-YFIOFSHDSA-N. The full InChI is InChI=1S/C39H44ClN11O5/c1-41-34(53)22-56-32-17-24-16-25(4-8-30(24)47(2)38(32)55)43-36-29(40)19-42-39(45-36)50-14-12-49(13-15-50)20-23-10-11-51(21-23)26-5-6-27-31(18-26)48(3)46-35(27)28-7-9-33(52)44-37(28)54/h4-6,8,16-19,23,28H,7,9-15,20-22H2,1-3H3,(H,41,53)(H,42,43,45)(H,44,52,54)/t23-,28?/m1/s1.

What are the key properties of 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 782.31 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 170629864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).