2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide

C41H47ClN12O5 — CID 170629271

About 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide

2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (PubChem CID 170629271) has the molecular formula C41H47ClN12O5 and a molecular weight of 823.36 g/mol. Its IUPAC name is 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• PubChem CID: 170629271
• Molecular Formula: C41H47ClN12O5
• Molecular Weight: 823.36 g/mol
• Exact Mass: 822.35
• IUPAC Name: 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)ncc3Cl)cnc2n(C2CC2)c1=O
• InChI: InChI=1S/C41H47ClN12O5/c1-43-34(56)23-59-32-19-25-18-26(20-44-38(25)54(40(32)58)27-6-7-27)46-37-30(42)21-45-41(48-37)53-16-14-51(15-17-53)22-24-10-12-52(13-11-24)31-5-3-4-28-35(49-50(2)36(28)31)29-8-9-33(55)47-39(29)57/h3-5,18-21,24,27,29H,6-17,22-23H2,1-2H3,(H,43,56)(H,45,46,48)(H,47,55,57)
• InChIKey: HWDNRGVXFPJJGZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 184.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.36
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The IUPAC name of 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (CID 170629271) is 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

What is the SMILES notation for 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The canonical SMILES for 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(C8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)ncc3Cl)cnc2n(C2CC2)c1=O.

What is the InChIKey of 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The InChIKey is HWDNRGVXFPJJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClN12O5/c1-43-34(56)23-59-32-19-25-18-26(20-44-38(25)54(40(32)58)27-6-7-27)46-37-30(42)21-45-41(48-37)53-16-14-51(15-17-53)22-24-10-12-52(13-11-24)31-5-3-4-28-35(49-50(2)36(28)31)29-8-9-33(55)47-39(29)57/h3-5,18-21,24,27,29H,6-17,22-23H2,1-2H3,(H,43,56)(H,45,46,48)(H,47,55,57).

What are the key properties of 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide has a molecular weight of 823.36 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-cyclopropyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 170629271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).