2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C38H40FN9O3 — CID 86684130

IUPAC2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCC(=O)Cc1c(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cn3)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C38H40FN9O3/c1-24(49)16-30-29(18-26(39)19-33(30)48-15-14-47-32-5-3-2-4-25(32)17-34(47)38(48)50)31-21-46-9-8-40-37(46)36(42-31)43-35-7-6-27(20-41-35)44-10-12-45(13-11-44)28-22-51-23-28/h6-9,17-21,28H,2-5,10-16,22-23H2,1H3,(H,41,42,43)
InChIKeyHAIMKHBFDYPAFO-UHFFFAOYSA-N
MW689.80 g/mol
LogP4.67
Rot. Bonds8

About 2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 86684130) has the molecular formula C38H40FN9O3 and a molecular weight of 689.80 g/mol. Its IUPAC name is 2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID86684130
Molecular FormulaC38H40FN9O3
Molecular Weight689.80 g/mol
Exact Mass689.32
IUPAC Name2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCC(=O)Cc1c(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cn3)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C38H40FN9O3/c1-24(49)16-30-29(18-26(39)19-33(30)48-15-14-47-32-5-3-2-4-25(32)17-34(47)38(48)50)31-21-46-9-8-40-37(46)36(42-31)43-35-7-6-27(20-41-35)44-10-12-45(13-11-44)28-22-51-23-28/h6-9,17-21,28H,2-5,10-16,22-23H2,1H3,(H,41,42,43)
InChIKeyHAIMKHBFDYPAFO-UHFFFAOYSA-N
XLogP4.67
TPSA113.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.80
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 86684130) is 2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CC(=O)Cc1c(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cn3)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of 2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is HAIMKHBFDYPAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN9O3/c1-24(49)16-30-29(18-26(39)19-33(30)48-15-14-47-32-5-3-2-4-25(32)17-34(47)38(48)50)31-21-46-9-8-40-37(46)36(42-31)43-35-7-6-27(20-41-35)44-10-12-45(13-11-44)28-22-51-23-28/h6-9,17-21,28H,2-5,10-16,22-23H2,1H3,(H,41,42,43).
What are the key properties of 2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 689.80 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-2-(2-oxopropyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 86684130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).