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

C34H36ClN11O5 — CID 170629456

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

2-[[6-[[5-chloro-2-[(3S)-3-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (PubChem CID 170629456) has the molecular formula C34H36ClN11O5 and a molecular weight of 714.19 g/mol. Its IUPAC name is 2-[[6-[[5-chloro-2-[(3S)-3-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[[5-chloro-2-[(3S)-3-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• PubChem CID: 170629456
• Molecular Formula: C34H36ClN11O5
• Molecular Weight: 714.19 g/mol
• Exact Mass: 713.26
• IUPAC Name: 2-[[6-[[5-chloro-2-[(3S)-3-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CC[C@@H](CNc5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)C4)ncc3Cl)cnc2n(C)c1=O
• InChI: InChI=1S/C34H36ClN11O5/c1-36-28(48)17-51-26-11-19-10-21(14-38-31(19)44(2)33(26)50)40-30-24(35)15-39-34(42-30)46-9-8-18(16-46)13-37-20-4-5-22-25(12-20)45(3)43-29(22)23-6-7-27(47)41-32(23)49/h4-5,10-12,14-15,18,23,37H,6-9,13,16-17H2,1-3H3,(H,36,48)(H,39,40,42)(H,41,47,49)/t18-,23?/m0/s1
• InChIKey: HPTTUFTXBWBGAM-XNUZUHMRSA-N
• XLogP: 2.59
• TPSA: 190.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.19
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
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-[(3S)-3-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The IUPAC name of 2-[[6-[[5-chloro-2-[(3S)-3-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (CID 170629456) is 2-[[6-[[5-chloro-2-[(3S)-3-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

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

The canonical SMILES for 2-[[6-[[5-chloro-2-[(3S)-3-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CC[C@@H](CNc5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)C4)ncc3Cl)cnc2n(C)c1=O.

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

The InChIKey is HPTTUFTXBWBGAM-XNUZUHMRSA-N. The full InChI is InChI=1S/C34H36ClN11O5/c1-36-28(48)17-51-26-11-19-10-21(14-38-31(19)44(2)33(26)50)40-30-24(35)15-39-34(42-30)46-9-8-18(16-46)13-37-20-4-5-22-25(12-20)45(3)43-29(22)23-6-7-27(47)41-32(23)49/h4-5,10-12,14-15,18,23,37H,6-9,13,16-17H2,1-3H3,(H,36,48)(H,39,40,42)(H,41,47,49)/t18-,23?/m0/s1.

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

2-[[6-[[5-chloro-2-[(3S)-3-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide has a molecular weight of 714.19 g/mol, XLogP of 2.59, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[5-chloro-2-[(3S)-3-[[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 170629456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).