N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C23H27N7O3 — CID 122328699

IUPACN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCCNc3cc(-n4cnc(C)c4C)ncn3)CC2=O)cc1
InChIInChI=1S/C23H27N7O3/c1-15-16(2)30(14-28-15)21-11-20(26-13-27-21)24-8-9-25-23(32)17-10-22(31)29(12-17)18-4-6-19(33-3)7-5-18/h4-7,11,13-14,17H,8-10,12H2,1-3H3,(H,25,32)(H,24,26,27)
InChIKeyBCUCAWHGHIGWPV-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.87
Rot. Bonds8

About N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 122328699) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID122328699
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCCNc3cc(-n4cnc(C)c4C)ncn3)CC2=O)cc1
InChIInChI=1S/C23H27N7O3/c1-15-16(2)30(14-28-15)21-11-20(26-13-27-21)24-8-9-25-23(32)17-10-22(31)29(12-17)18-4-6-19(33-3)7-5-18/h4-7,11,13-14,17H,8-10,12H2,1-3H3,(H,25,32)(H,24,26,27)
InChIKeyBCUCAWHGHIGWPV-UHFFFAOYSA-N
XLogP1.87
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122290847
(3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122289615
1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide
CID 122308134
1-(4-methoxyphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyrrolidine-3-carboxamide
CID 122307415
N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785674
N-(3-aminopropyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785660
N-(2-aminoethyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42652621
N-(3-aminopropyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119408774
1-(4-methylphenyl)-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122326458
(3S)-N-ethyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 673036
1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122314700
N-[2-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]pyridine-4-carboxamide
CID 29134927

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 122328699) is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)NCCNc3cc(-n4cnc(C)c4C)ncn3)CC2=O)cc1.
What is the InChIKey of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BCUCAWHGHIGWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-15-16(2)30(14-28-15)21-11-20(26-13-27-21)24-8-9-25-23(32)17-10-22(31)29(12-17)18-4-6-19(33-3)7-5-18/h4-7,11,13-14,17H,8-10,12H2,1-3H3,(H,25,32)(H,24,26,27).
What are the key properties of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 449.52 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122328699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).