N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

C21H26FN7O4 — CID 3859374

IUPACN-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(Cc1ccc(F)cc1)Nc1ncnc(N2CCCC2C(=O)NCC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C21H26FN7O4/c1-21(2,10-13-5-7-14(22)8-6-13)27-18-17(29(32)33)19(26-12-25-18)28-9-3-4-15(28)20(31)24-11-16(23)30/h5-8,12,15H,3-4,9-11H2,1-2H3,(H2,23,30)(H,24,31)(H,25,26,27)
InChIKeyUROQLGMLWKLQIH-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.53
Rot. Bonds9

About N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide

N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 3859374) has the molecular formula C21H26FN7O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID3859374
Molecular FormulaC21H26FN7O4
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC NameN-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(Cc1ccc(F)cc1)Nc1ncnc(N2CCCC2C(=O)NCC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C21H26FN7O4/c1-21(2,10-13-5-7-14(22)8-6-13)27-18-17(29(32)33)19(26-12-25-18)28-9-3-4-15(28)20(31)24-11-16(23)30/h5-8,12,15H,3-4,9-11H2,1-2H3,(H2,23,30)(H,24,31)(H,25,26,27)
InChIKeyUROQLGMLWKLQIH-UHFFFAOYSA-N
XLogP1.53
TPSA156.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-1-[6-[(3-bromo-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3840242
N-(2-amino-2-oxoethyl)-1-[6-(4-chloro-2-fluorophenoxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3727977
N-(2-amino-2-oxoethyl)-1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3809761
N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3779870
1-(6-hydrazinyl-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80905129
N-(2-amino-2-oxoethyl)-1-[6-(1,3-benzodioxol-5-yloxy)-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 23959383
1-(6-amino-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80806765
N-(2-amino-2-oxoethyl)-1-[6-[4-(methoxymethyl)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3403388
N-ethyl-5-nitro-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80856674
6-(2-ethylpyrrolidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 80793978
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
1-[1-(6-hydrazinyl-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 80919325

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 3859374) is N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is CC(C)(Cc1ccc(F)cc1)Nc1ncnc(N2CCCC2C(=O)NCC(N)=O)c1[N+](=O)[O-].
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is UROQLGMLWKLQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O4/c1-21(2,10-13-5-7-14(22)8-6-13)27-18-17(29(32)33)19(26-12-25-18)28-9-3-4-15(28)20(31)24-11-16(23)30/h5-8,12,15H,3-4,9-11H2,1-2H3,(H2,23,30)(H,24,31)(H,25,26,27).
What are the key properties of N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide?
N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1-[6-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3859374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).