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

C39H45FN12O5 — CID 170629301

IUPAC2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)ncc3F)cnc2n(C)c1=O
InChIInChI=1S/C39H45FN12O5/c1-41-33(54)22-57-31-17-24-16-25(19-42-36(24)48(2)38(31)56)44-35-29(40)20-43-39(46-35)52-14-12-50(13-15-52)21-23-8-10-51(11-9-23)26-4-5-27-30(18-26)49(3)47-34(27)28-6-7-32(53)45-37(28)55/h4-5,16-20,23,28H,6-15,21-22H2,1-3H3,(H,41,54)(H,43,44,46)(H,45,53,55)
InChIKeyTWGMPCQEWUZZOI-UHFFFAOYSA-N
MW780.87 g/mol
LogP2.18
Rot. Bonds10

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

2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (PubChem CID 170629301) has the molecular formula C39H45FN12O5 and a molecular weight of 780.87 g/mol. Its IUPAC name is 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
PubChem CID170629301
Molecular FormulaC39H45FN12O5
Molecular Weight780.87 g/mol
Exact Mass780.36
IUPAC Name2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)ncc3F)cnc2n(C)c1=O
InChIInChI=1S/C39H45FN12O5/c1-41-33(54)22-57-31-17-24-16-25(19-42-36(24)48(2)38(31)56)44-35-29(40)20-43-39(46-35)52-14-12-50(13-15-52)21-23-8-10-51(11-9-23)26-4-5-27-30(18-26)49(3)47-34(27)28-6-7-32(53)45-37(28)55/h4-5,16-20,23,28H,6-15,21-22H2,1-3H3,(H,41,54)(H,43,44,46)(H,45,53,55)
InChIKeyTWGMPCQEWUZZOI-UHFFFAOYSA-N
XLogP2.18
TPSA184.74 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.87
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?
The IUPAC name of 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (CID 170629301) is 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.
What is the SMILES notation for 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?
The canonical SMILES for 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(CC5CCN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)ncc3F)cnc2n(C)c1=O.
What is the InChIKey of 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?
The InChIKey is TWGMPCQEWUZZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN12O5/c1-41-33(54)22-57-31-17-24-16-25(19-42-36(24)48(2)38(31)56)44-35-29(40)20-43-39(46-35)52-14-12-50(13-15-52)21-23-8-10-51(11-9-23)26-4-5-27-30(18-26)49(3)47-34(27)28-6-7-32(53)45-37(28)55/h4-5,16-20,23,28H,6-15,21-22H2,1-3H3,(H,41,54)(H,43,44,46)(H,45,53,55).
What are the key properties of 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?
2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide has a molecular weight of 780.87 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-1-methyl-2-oxo-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 170629301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).