[4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

C36H36FN7O4 — CID 67016355

IUPAC[4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3ccccc32)C1=O
InChIInChI=1S/C36H36FN7O4/c1-23(45)48-22-29-28(18-26(37)19-32(29)44-15-14-43-31-7-5-4-6-24(31)17-33(43)36(44)47)25-16-30(35(46)41(3)21-25)39-34-9-8-27(20-38-34)42-12-10-40(2)11-13-42/h4-9,16-21H,10-15,22H2,1-3H3,(H,38,39)
InChIKeyFXQBMMCKQPZNDB-UHFFFAOYSA-N
MW649.73 g/mol
LogP4.76
Rot. Bonds7

About [4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

[4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (PubChem CID 67016355) has the molecular formula C36H36FN7O4 and a molecular weight of 649.73 g/mol. Its IUPAC name is [4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
PubChem CID67016355
Molecular FormulaC36H36FN7O4
Molecular Weight649.73 g/mol
Exact Mass649.28
IUPAC Name[4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3ccccc32)C1=O
InChIInChI=1S/C36H36FN7O4/c1-23(45)48-22-29-28(18-26(37)19-32(29)44-15-14-43-31-7-5-4-6-24(31)17-33(43)36(44)47)25-16-30(35(46)41(3)21-25)39-34-9-8-27(20-38-34)42-12-10-40(2)11-13-42/h4-9,16-21H,10-15,22H2,1-3H3,(H,38,39)
InChIKeyFXQBMMCKQPZNDB-UHFFFAOYSA-N
XLogP4.76
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.73
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The IUPAC name of [4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (CID 67016355) is [4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The canonical SMILES for [4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3ccccc32)C1=O.
What is the InChIKey of [4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The InChIKey is FXQBMMCKQPZNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O4/c1-23(45)48-22-29-28(18-26(37)19-32(29)44-15-14-43-31-7-5-4-6-24(31)17-33(43)36(44)47)25-16-30(35(46)41(3)21-25)39-34-9-8-27(20-38-34)42-12-10-40(2)11-13-42/h4-9,16-21H,10-15,22H2,1-3H3,(H,38,39).
What are the key properties of [4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
[4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate has a molecular weight of 649.73 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 67016355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).