[4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate

C37H41FN6O4 — CID 123412683

IUPAC[4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)cn3)c(=O)n(C)c2)cc(F)cc1-c1c2c(n3c1C(=O)NCC3)CCCC2
InChIInChI=1S/C37H41FN6O4/c1-22(45)48-21-30-28(17-26(38)18-29(30)34-27-6-4-5-7-32(27)44-15-12-39-36(46)35(34)44)25-16-31(37(47)43(3)20-25)41-33-9-8-24(19-40-33)23-10-13-42(2)14-11-23/h8-9,16-20,23H,4-7,10-15,21H2,1-3H3,(H,39,46)(H,40,41)
InChIKeyQJPRVMWZRHKDML-UHFFFAOYSA-N
MW652.77 g/mol
LogP5.29
Rot. Bonds7

About [4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate

[4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate (PubChem CID 123412683) has the molecular formula C37H41FN6O4 and a molecular weight of 652.77 g/mol. Its IUPAC name is [4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate
PubChem CID123412683
Molecular FormulaC37H41FN6O4
Molecular Weight652.77 g/mol
Exact Mass652.32
IUPAC Name[4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)cn3)c(=O)n(C)c2)cc(F)cc1-c1c2c(n3c1C(=O)NCC3)CCCC2
InChIInChI=1S/C37H41FN6O4/c1-22(45)48-21-30-28(17-26(38)18-29(30)34-27-6-4-5-7-32(27)44-15-12-39-36(46)35(34)44)25-16-31(37(47)43(3)20-25)41-33-9-8-24(19-40-33)23-10-13-42(2)14-11-23/h8-9,16-20,23H,4-7,10-15,21H2,1-3H3,(H,39,46)(H,40,41)
InChIKeyQJPRVMWZRHKDML-UHFFFAOYSA-N
XLogP5.29
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate with MolForge

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Related Compounds

2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596453
2-(5-fluoro-2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 67016212
(S)-2-(3-(5-(5-(3,4-dimethylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71526523
(R)-2-(3-(5-(5-(3,4-dimethylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)-phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71526524
(R)-2-(3-(5-(5-(2,4-dimethylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71526687
2-[3-[5-[[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 71554042
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-piperidin-1-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419788
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-morpholin-4-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419791
3-(4-Fluorophenyl)-1-methyl-5-(1-piperazinyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419820
Ethyl 1-methyl-5-piperazin-1-yl-4-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 44419823
Ethyl 3-(3,5-difluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419829
2-(2-hydroxymethyl-3-{1-methyl-5-[5-(4-methyl-piperazin-1-yl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridin-3-yl}-phenyl)-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-1-one
CID 58044026

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate?
The IUPAC name of [4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate (CID 123412683) is [4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate.
What is the SMILES notation for [4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate?
The canonical SMILES for [4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)cn3)c(=O)n(C)c2)cc(F)cc1-c1c2c(n3c1C(=O)NCC3)CCCC2.
What is the InChIKey of [4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate?
The InChIKey is QJPRVMWZRHKDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O4/c1-22(45)48-21-30-28(17-26(38)18-29(30)34-27-6-4-5-7-32(27)44-15-12-39-36(46)35(34)44)25-16-31(37(47)43(3)20-25)41-33-9-8-24(19-40-33)23-10-13-42(2)14-11-23/h8-9,16-20,23H,4-7,10-15,21H2,1-3H3,(H,39,46)(H,40,41).
What are the key properties of [4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate?
[4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate has a molecular weight of 652.77 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydro-2H-pyrazino[1,2-a]indol-10-yl)phenyl]methyl acetate is sourced from PubChem (CID 123412683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).