2-[6-[[5-chloro-2-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C36H38ClFN10O5 — CID 177007954

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

2-[6-[[5-chloro-2-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 177007954) has the molecular formula C36H38ClFN10O5 and a molecular weight of 745.22 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 177007954
• Molecular Formula: C36H38ClFN10O5
• Molecular Weight: 745.22 g/mol
• Exact Mass: 744.27
• IUPAC Name: 2-[6-[[5-chloro-2-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N(C)C4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)C[C@@H]4F)ncc3Cl)ccc2n(C)c1=O
• InChI: InChI=1S/C36H38ClFN10O5/c1-39-31(50)18-53-29-14-19-13-20(5-9-26(19)45(2)35(29)52)41-33-24(37)16-40-36(43-33)46(3)27-11-12-48(17-25(27)38)21-6-7-22-28(15-21)47(4)44-32(22)23-8-10-30(49)42-34(23)51/h5-7,9,13-16,23,25,27H,8,10-12,17-18H2,1-4H3,(H,39,50)(H,40,41,43)(H,42,49,51)/t23?,25-,27?/m0/s1
• InChIKey: OCRSSRDSMQABNQ-VATAACPUSA-N
• XLogP: 3.31
• TPSA: 168.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.22
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 177007954) is 2-[6-[[5-chloro-2-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

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

The canonical SMILES for 2-[6-[[5-chloro-2-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N(C)C4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)C[C@@H]4F)ncc3Cl)ccc2n(C)c1=O.

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

The InChIKey is OCRSSRDSMQABNQ-VATAACPUSA-N. The full InChI is InChI=1S/C36H38ClFN10O5/c1-39-31(50)18-53-29-14-19-13-20(5-9-26(19)45(2)35(29)52)41-33-24(37)16-40-36(43-33)46(3)27-11-12-48(17-25(27)38)21-6-7-22-28(15-21)47(4)44-32(22)23-8-10-30(49)42-34(23)51/h5-7,9,13-16,23,25,27H,8,10-12,17-18H2,1-4H3,(H,39,50)(H,40,41,43)(H,42,49,51)/t23?,25-,27?/m0/s1.

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

2-[6-[[5-chloro-2-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 745.22 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[[(3S)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-4-yl]-methylamino]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 177007954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).