[(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

C32H34F2N6O6 — CID 159814579

IUPAC[(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(ncnc3OCc3ccc(F)cc3F)C2)c1=O
InChIInChI=1S/C32H34F2N6O6/c1-38(2)28(42)10-6-5-9-27(46-32(44)39(3)4)26(41)14-20-8-7-13-40(31(20)43)17-23-16-25-29(37-23)30(36-19-35-25)45-18-21-11-12-22(33)15-24(21)34/h6-8,10-13,15,19,27H,5,9,14,16-18H2,1-4H3/b10-6+/t27-/m0/s1
InChIKeyNLLJOAXLNHEJLS-FJEQHEBYSA-N
MW636.66 g/mol
LogP3.43
Rot. Bonds13

About [(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate

[(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (PubChem CID 159814579) has the molecular formula C32H34F2N6O6 and a molecular weight of 636.66 g/mol. Its IUPAC name is [(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
PubChem CID159814579
Molecular FormulaC32H34F2N6O6
Molecular Weight636.66 g/mol
Exact Mass636.25
IUPAC Name[(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(ncnc3OCc3ccc(F)cc3F)C2)c1=O
InChIInChI=1S/C32H34F2N6O6/c1-38(2)28(42)10-6-5-9-27(46-32(44)39(3)4)26(41)14-20-8-7-13-40(31(20)43)17-23-16-25-29(37-23)30(36-19-35-25)45-18-21-11-12-22(33)15-24(21)34/h6-8,10-13,15,19,27H,5,9,14,16-18H2,1-4H3/b10-6+/t27-/m0/s1
InChIKeyNLLJOAXLNHEJLS-FJEQHEBYSA-N
XLogP3.43
TPSA136.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.66
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[(E,2S)-1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146349334
[(E,3S)-8-(dimethylamino)-1-[1-[(5-fluoro-7-methyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate
CID 158966808
tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[(E,3S)-3-(dimethylcarbamoyloxy)-2,8-dioxo-8-pyrrolidin-1-yloct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
CID 161213528
ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
CID 160615067
tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate
CID 166638742
4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid
CID 146347808
[(E)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146347734
[(E,2S)-1-[[1-[[1-[(2,4-difluorophenyl)methyl]-5-fluoroindol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146347733
(2,4-difluorophenyl)methyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluoroindole-1-carboxylate;molecular hydrogen
CID 153403074
tert-butyl N-[(E,3S)-1-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl]carbamate
CID 158807215
[1-[[1-[[6-[(2,4-difluorophenyl)methoxy]-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146348046
[(E,3S)-1-[1-[(5-fluoro-7-propyl-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]-2,8-dioxodec-6-en-3-yl] N,N-dimethylcarbamate
CID 160500446

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate (CID 159814579) is [(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(ncnc3OCc3ccc(F)cc3F)C2)c1=O.
What is the InChIKey of [(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?
The InChIKey is NLLJOAXLNHEJLS-FJEQHEBYSA-N. The full InChI is InChI=1S/C32H34F2N6O6/c1-38(2)28(42)10-6-5-9-27(46-32(44)39(3)4)26(41)14-20-8-7-13-40(31(20)43)17-23-16-25-29(37-23)30(36-19-35-25)45-18-21-11-12-22(33)15-24(21)34/h6-8,10-13,15,19,27H,5,9,14,16-18H2,1-4H3/b10-6+/t27-/m0/s1.
What are the key properties of [(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate?
[(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate has a molecular weight of 636.66 g/mol, XLogP of 3.43, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-[1-[[4-[(2,4-difluorophenyl)methoxy]-7H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-2-oxo-3-pyridinyl]-8-(dimethylamino)-2,8-dioxooct-6-en-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 159814579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).