[4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

C36H38FN9O3 — CID 86684129

IUPAC[4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cn3ccnc3c(Nc3ccc(N4CCN(C)CC4)cn3)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C36H38FN9O3/c1-23(47)49-22-28-27(18-25(37)19-31(28)46-16-15-45-30-6-4-3-5-24(30)17-32(45)36(46)48)29-21-44-10-9-38-35(44)34(40-29)41-33-8-7-26(20-39-33)43-13-11-42(2)12-14-43/h7-10,17-21H,3-6,11-16,22H2,1-2H3,(H,39,40,41)
InChIKeyGMEGGQLZCHTZCQ-UHFFFAOYSA-N
MW663.76 g/mol
LogP4.83
Rot. Bonds7

About [4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

[4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (PubChem CID 86684129) has the molecular formula C36H38FN9O3 and a molecular weight of 663.76 g/mol. Its IUPAC name is [4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
PubChem CID86684129
Molecular FormulaC36H38FN9O3
Molecular Weight663.76 g/mol
Exact Mass663.31
IUPAC Name[4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cn3ccnc3c(Nc3ccc(N4CCN(C)CC4)cn3)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C36H38FN9O3/c1-23(47)49-22-28-27(18-25(37)19-31(28)46-16-15-45-30-6-4-3-5-24(30)17-32(45)36(46)48)29-21-44-10-9-38-35(44)34(40-29)41-33-8-7-26(20-39-33)43-13-11-42(2)12-14-43/h7-10,17-21H,3-6,11-16,22H2,1-2H3,(H,39,40,41)
InChIKeyGMEGGQLZCHTZCQ-UHFFFAOYSA-N
XLogP4.83
TPSA113.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3,4,6,7,8,9-hexahydro-1H-pyrazino[1,2-a]indol-1-ol
CID 123618059
[4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 54597109
[2-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 67016116
[4-fluoro-2-[1-methyl-5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 67016203
[2-[5-[[5-[2-ethoxyethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 129064799
[4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 90328422
[4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 86661256
[4-fluoro-2-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 67016300
2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58044128
2-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58043896
2-[3-(hydroxymethyl)-4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 71557472
2-[3-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 118910860

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The IUPAC name of [4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (CID 86684129) is [4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The canonical SMILES for [4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cn3ccnc3c(Nc3ccc(N4CCN(C)CC4)cn3)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of [4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The InChIKey is GMEGGQLZCHTZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN9O3/c1-23(47)49-22-28-27(18-25(37)19-31(28)46-16-15-45-30-6-4-3-5-24(30)17-32(45)36(46)48)29-21-44-10-9-38-35(44)34(40-29)41-33-8-7-26(20-39-33)43-13-11-42(2)12-14-43/h7-10,17-21H,3-6,11-16,22H2,1-2H3,(H,39,40,41).
What are the key properties of [4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
[4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate has a molecular weight of 663.76 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 86684129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).