2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one

C35H39FN8O4 — CID 123757963

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
SMILESCn1cc(-c2cc(F)cc(N3C=C4C(=O)C5=C(CCCC5)N4CC3)c2CO)nc(Nc2ccc(N3CCN(C4COC4)CC3)nc2)c1=O
InChIInChI=1S/C35H39FN8O4/c1-40-17-28(39-34(35(40)47)38-23-6-7-32(37-16-23)42-10-8-41(9-11-42)24-20-48-21-24)26-14-22(36)15-30(27(26)19-45)43-12-13-44-29-5-3-2-4-25(29)33(46)31(44)18-43/h6-7,14-18,24,45H,2-5,8-13,19-21H2,1H3,(H,38,39)
InChIKeyIKQGRYZYSXYNRR-UHFFFAOYSA-N
MW654.75 g/mol
LogP3.11
Rot. Bonds7

About 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one

2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one (PubChem CID 123757963) has the molecular formula C35H39FN8O4 and a molecular weight of 654.75 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
PubChem CID123757963
Molecular FormulaC35H39FN8O4
Molecular Weight654.75 g/mol
Exact Mass654.31
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
SMILESCn1cc(-c2cc(F)cc(N3C=C4C(=O)C5=C(CCCC5)N4CC3)c2CO)nc(Nc2ccc(N3CCN(C4COC4)CC3)nc2)c1=O
InChIInChI=1S/C35H39FN8O4/c1-40-17-28(39-34(35(40)47)38-23-6-7-32(37-16-23)42-10-8-41(9-11-42)24-20-48-21-24)26-14-22(36)15-30(27(26)19-45)43-12-13-44-29-5-3-2-4-25(29)33(46)31(44)18-43/h6-7,14-18,24,45H,2-5,8-13,19-21H2,1H3,(H,38,39)
InChIKeyIKQGRYZYSXYNRR-UHFFFAOYSA-N
XLogP3.11
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one with MolForge

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Related Compounds

2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
CID 123721253
2-[3-[5-[[5-(azetidin-3-yl)-1H-pyrazol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
CID 123695983
2-[5-fluoro-3-[5-[[5-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one
CID 118893474
[4-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 86684366
2-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 86684155
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
[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-[2-ethyl-5-fluoro-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58043926
N-[5-[[6-[3-(hydroxymethyl)-2-(8-oxo-5,6-dihydro-1,7-naphthyridin-7-yl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]phenyl]prop-2-enamide
CID 164756300
(12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one
CID 118910838
2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 71557471
7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 176533676

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one (CID 123757963) is 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one is Cn1cc(-c2cc(F)cc(N3C=C4C(=O)C5=C(CCCC5)N4CC3)c2CO)nc(Nc2ccc(N3CCN(C4COC4)CC3)nc2)c1=O.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
The InChIKey is IKQGRYZYSXYNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN8O4/c1-40-17-28(39-34(35(40)47)38-23-6-7-32(37-16-23)42-10-8-41(9-11-42)24-20-48-21-24)26-14-22(36)15-30(27(26)19-45)43-12-13-44-29-5-3-2-4-25(29)33(46)31(44)18-43/h6-7,14-18,24,45H,2-5,8-13,19-21H2,1H3,(H,38,39).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one has a molecular weight of 654.75 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-10-one is sourced from PubChem (CID 123757963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).