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

C40H48ClN13O5 — CID 170629303

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

2-[[6-[[5-chloro-2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (PubChem CID 170629303) has the molecular formula C40H48ClN13O5 and a molecular weight of 826.36 g/mol. Its IUPAC name is 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• PubChem CID: 170629303
• Molecular Formula: C40H48ClN13O5
• Molecular Weight: 826.36 g/mol
• Exact Mass: 825.36
• IUPAC Name: 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(N8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)ncc3Cl)cnc2n(C(C)C)c1=O
• InChI: InChI=1S/C40H48ClN13O5/c1-24(2)54-36-26(19-31(38(54)57)59-23-33(56)42-3)18-27(20-43-36)45-35-29(41)21-44-39(47-35)52-16-14-50(15-17-52)22-25-8-11-51(12-9-25)30-7-5-6-28-34(30)49(4)48-37(28)53-13-10-32(55)46-40(53)58/h5-7,18-21,24-25H,8-17,22-23H2,1-4H3,(H,42,56)(H,44,45,47)(H,46,55,58)
• InChIKey: FIGBIABIBMMEFR-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 187.98 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	826.36
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (CID 170629303) is 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

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

The canonical SMILES for 2-[[6-[[5-chloro-2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(N8CCC(=O)NC8=O)nn(C)c67)CC5)CC4)ncc3Cl)cnc2n(C(C)C)c1=O.

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

The InChIKey is FIGBIABIBMMEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN13O5/c1-24(2)54-36-26(19-31(38(54)57)59-23-33(56)42-3)18-27(20-43-36)45-35-29(41)21-44-39(47-35)52-16-14-50(15-17-52)22-25-8-11-51(12-9-25)30-7-5-6-28-34(30)49(4)48-37(28)53-13-10-32(55)46-40(53)58/h5-7,18-21,24-25H,8-17,22-23H2,1-4H3,(H,42,56)(H,44,45,47)(H,46,55,58).

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

2-[[6-[[5-chloro-2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide has a molecular weight of 826.36 g/mol, XLogP of 3.66, 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-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 170629303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).