(E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide

C22H24FN5O3 — CID 170074907

IUPAC(E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)/C=C/CCCC(=O)Nc1cncn(Cc2cc3cc(F)ccc3[nH]2)c1=O
InChIInChI=1S/C22H24FN5O3/c1-27(2)21(30)7-5-3-4-6-20(29)26-19-12-24-14-28(22(19)31)13-17-11-15-10-16(23)8-9-18(15)25-17/h5,7-12,14,25H,3-4,6,13H2,1-2H3,(H,26,29)/b7-5+
InChIKeyIKOAVVIJNWQOSO-FNORWQNLSA-N
MW425.46 g/mol
LogP2.67
Rot. Bonds8

About (E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide

(E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide (PubChem CID 170074907) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is (E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide
PubChem CID170074907
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name(E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)/C=C/CCCC(=O)Nc1cncn(Cc2cc3cc(F)ccc3[nH]2)c1=O
InChIInChI=1S/C22H24FN5O3/c1-27(2)21(30)7-5-3-4-6-20(29)26-19-12-24-14-28(22(19)31)13-17-11-15-10-16(23)8-9-18(15)25-17/h5,7-12,14,25H,3-4,6,13H2,1-2H3,(H,26,29)/b7-5+
InChIKeyIKOAVVIJNWQOSO-FNORWQNLSA-N
XLogP2.67
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide with MolForge

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Related Compounds

(E)-N'-[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide
CID 170074449
(E)-N-ethyl-N'-[1-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide
CID 170074350
(E)-N'-[1-[[5-fluoro-7-(3,3,3-trifluoropropyl)-1H-indol-2-yl]methyl]-6-oxopyrimidin-5-yl]-N-methylhept-2-enediamide
CID 153403126
methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 146349067
[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146348865
[(E,2S)-7-amino-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
CID 146349082
(E)-N'-[1-[[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide;methyl carbamate
CID 153403256
(E)-N'-[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 170078473
ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
CID 170074504
(E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 170072589
[7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146348571
(E)-N,N-dimethyl-N'-[1-[[6-methyl-4-(2-methylpropyl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]hept-2-enediamide
CID 170071375

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide?
The IUPAC name of (E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide (CID 170074907) is (E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide.
What is the SMILES notation for (E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for (E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide is CN(C)C(=O)/C=C/CCCC(=O)Nc1cncn(Cc2cc3cc(F)ccc3[nH]2)c1=O.
What is the InChIKey of (E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide?
The InChIKey is IKOAVVIJNWQOSO-FNORWQNLSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-27(2)21(30)7-5-3-4-6-20(29)26-19-12-24-14-28(22(19)31)13-17-11-15-10-16(23)8-9-18(15)25-17/h5,7-12,14,25H,3-4,6,13H2,1-2H3,(H,26,29)/b7-5+.
What are the key properties of (E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide?
(E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide has a molecular weight of 425.46 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 170074907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).