1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide

C23H26N6O2 — CID 122308134

IUPAC1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCNc3cc(-n4cccc4)ncn3)CC2=O)cc1C
InChIInChI=1S/C23H26N6O2/c1-16-5-6-19(11-17(16)2)29-14-18(12-22(29)30)23(31)25-8-7-24-20-13-21(27-15-26-20)28-9-3-4-10-28/h3-6,9-11,13,15,18H,7-8,12,14H2,1-2H3,(H,25,31)(H,24,26,27)
InChIKeyPAAMMIXBVHLDQF-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.47
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide

1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide (PubChem CID 122308134) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide
PubChem CID122308134
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCNc3cc(-n4cccc4)ncn3)CC2=O)cc1C
InChIInChI=1S/C23H26N6O2/c1-16-5-6-19(11-17(16)2)29-14-18(12-22(29)30)23(31)25-8-7-24-20-13-21(27-15-26-20)28-9-3-4-10-28/h3-6,9-11,13,15,18H,7-8,12,14H2,1-2H3,(H,25,31)(H,24,26,27)
InChIKeyPAAMMIXBVHLDQF-UHFFFAOYSA-N
XLogP2.47
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyrrolidine-3-carboxamide
CID 122307370
(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
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 122328699
1-(4-methoxyphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyrrolidine-3-carboxamide
CID 122307415
1-(3,4-dimethylphenyl)-5-oxo-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 90545263
1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide
CID 122323757
N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082306
(3S)-1-(3,4-dimethylphenyl)-N-(6-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 95985931
1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122314700
1-(3,4-dimethylphenyl)-N-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113186129
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 97417290

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide (CID 122308134) is 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCCNc3cc(-n4cccc4)ncn3)CC2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is PAAMMIXBVHLDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-16-5-6-19(11-17(16)2)29-14-18(12-22(29)30)23(31)25-8-7-24-20-13-21(27-15-26-20)28-9-3-4-10-28/h3-6,9-11,13,15,18H,7-8,12,14H2,1-2H3,(H,25,31)(H,24,26,27).
What are the key properties of 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide?
1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122308134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).