[4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate

C35H39FN8O4 — CID 67466425

IUPAC[4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cn(C)c(=O)c(Nc3ccc(N4CCN(C)CC4)nc3)n2)cc(F)cc1C1Cn2c(cc3c2CCCC3)C(=O)N1
InChIInChI=1S/C35H39FN8O4/c1-21(45)48-20-27-25(15-23(36)16-26(27)29-19-44-30-7-5-4-6-22(30)14-31(44)34(46)40-29)28-18-42(3)35(47)33(39-28)38-24-8-9-32(37-17-24)43-12-10-41(2)11-13-43/h8-9,14-18,29H,4-7,10-13,19-20H2,1-3H3,(H,38,39)(H,40,46)
InChIKeyUYDQGPLXWKZLLX-UHFFFAOYSA-N
MW654.75 g/mol
LogP3.70
Rot. Bonds7

About [4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate

[4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate (PubChem CID 67466425) has the molecular formula C35H39FN8O4 and a molecular weight of 654.75 g/mol. Its IUPAC name is [4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate
PubChem CID67466425
Molecular FormulaC35H39FN8O4
Molecular Weight654.75 g/mol
Exact Mass654.31
IUPAC Name[4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cn(C)c(=O)c(Nc3ccc(N4CCN(C)CC4)nc3)n2)cc(F)cc1C1Cn2c(cc3c2CCCC3)C(=O)N1
InChIInChI=1S/C35H39FN8O4/c1-21(45)48-20-27-25(15-23(36)16-26(27)29-19-44-30-7-5-4-6-22(30)14-31(44)34(46)40-29)28-18-42(3)35(47)33(39-28)38-24-8-9-32(37-17-24)43-12-10-41(2)11-13-43/h8-9,14-18,29H,4-7,10-13,19-20H2,1-3H3,(H,38,39)(H,40,46)
InChIKeyUYDQGPLXWKZLLX-UHFFFAOYSA-N
XLogP3.70
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate?
The IUPAC name of [4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate (CID 67466425) is [4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate.
What is the SMILES notation for [4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate?
The canonical SMILES for [4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cn(C)c(=O)c(Nc3ccc(N4CCN(C)CC4)nc3)n2)cc(F)cc1C1Cn2c(cc3c2CCCC3)C(=O)N1.
What is the InChIKey of [4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate?
The InChIKey is UYDQGPLXWKZLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN8O4/c1-21(45)48-20-27-25(15-23(36)16-26(27)29-19-44-30-7-5-4-6-22(30)14-31(44)34(46)40-29)28-18-42(3)35(47)33(39-28)38-24-8-9-32(37-17-24)43-12-10-41(2)11-13-43/h8-9,14-18,29H,4-7,10-13,19-20H2,1-3H3,(H,38,39)(H,40,46).
What are the key properties of [4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate?
[4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate has a molecular weight of 654.75 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[4-methyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-3-yl)phenyl]methyl acetate is sourced from PubChem (CID 67466425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).