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

C37H41FN8O5 — CID 67016396

IUPAC[4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C37H41FN8O5/c1-23(47)51-22-29-28(16-25(38)17-33(29)46-14-13-45-32-6-4-3-5-24(32)15-34(45)37(46)49)30-18-31(36(48)42(2)41-30)40-35-8-7-26(19-39-35)43-9-11-44(12-10-43)27-20-50-21-27/h7-8,15-19,27H,3-6,9-14,20-22H2,1-2H3,(H,39,40)
InChIKeyWGKDEOUFYSMKES-UHFFFAOYSA-N
MW696.78 g/mol
LogP3.65
Rot. Bonds8

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

[4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (PubChem CID 67016396) has the molecular formula C37H41FN8O5 and a molecular weight of 696.78 g/mol. Its IUPAC name is [4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-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-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
PubChem CID67016396
Molecular FormulaC37H41FN8O5
Molecular Weight696.78 g/mol
Exact Mass696.32
IUPAC Name[4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C37H41FN8O5/c1-23(47)51-22-29-28(16-25(38)17-33(29)46-14-13-45-32-6-4-3-5-24(32)15-34(45)37(46)49)30-18-31(36(48)42(2)41-30)40-35-8-7-26(19-39-35)43-9-11-44(12-10-43)27-20-50-21-27/h7-8,15-19,27H,3-6,9-14,20-22H2,1-2H3,(H,39,40)
InChIKeyWGKDEOUFYSMKES-UHFFFAOYSA-N
XLogP3.65
TPSA127.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Launch Full Analysis

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
2-[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 54596323
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
2-(4-(hydroxymethyl)-5-(1-methyl-5-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)pyridin-3-yl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71558702
2-(3-(Hydroxymethyl)-4-(1-methyl-5-(5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)pyridin-2-yl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71558854
10-Fluoro-2-[3-(hydroxymethyl)-4-[3-methyl-5-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-oxocyclohexa-1,5-dien-1-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 137644728
2-[2-(Hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596651

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-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-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (CID 67016396) is [4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-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-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-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-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c(=O)n(C)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of [4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
The InChIKey is WGKDEOUFYSMKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN8O5/c1-23(47)51-22-29-28(16-25(38)17-33(29)46-14-13-45-32-6-4-3-5-24(32)15-34(45)37(46)49)30-18-31(36(48)42(2)41-30)40-35-8-7-26(19-39-35)43-9-11-44(12-10-43)27-20-50-21-27/h7-8,15-19,27H,3-6,9-14,20-22H2,1-2H3,(H,39,40).
What are the key properties of [4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?
[4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-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 696.78 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-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 67016396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).