N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C20H25FN6O2 — CID 122325404

IUPACN-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCNc1nc(C)cc(NCCNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1
InChIInChI=1S/C20H25FN6O2/c1-3-22-20-25-13(2)10-17(26-20)23-8-9-24-19(29)14-11-18(28)27(12-14)16-6-4-15(21)5-7-16/h4-7,10,14H,3,8-9,11-12H2,1-2H3,(H,24,29)(H2,22,23,25,26)
InChIKeyUXFIDLRWEXUTKD-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.94
Rot. Bonds8

About N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 122325404) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID122325404
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC NameN-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCNc1nc(C)cc(NCCNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1
InChIInChI=1S/C20H25FN6O2/c1-3-22-20-25-13(2)10-17(26-20)23-8-9-24-19(29)14-11-18(28)27(12-14)16-6-4-15(21)5-7-16/h4-7,10,14H,3,8-9,11-12H2,1-2H3,(H,24,29)(H2,22,23,25,26)
InChIKeyUXFIDLRWEXUTKD-UHFFFAOYSA-N
XLogP1.94
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122326857
(3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122290847
N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 122322231
1-(4-fluorophenyl)-N-heptyl-5-oxopyrrolidine-3-carboxamide
CID 17310603
(3R)-1-(4-fluorophenyl)-N-[2-(methanesulfonamido)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 39040356
1-(4-chlorophenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122295155
1-(4-methylphenyl)-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122326458
(3S)-1-(4-fluorophenyl)-5-oxo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide
CID 122288849
1-(3-bromophenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122325105
diethyl-[3-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propyl]azanium
CID 7421023
1-(4-fluorophenyl)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 56803324
(3S)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 122287289

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 122325404) is N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is CCNc1nc(C)cc(NCCNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1.
What is the InChIKey of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UXFIDLRWEXUTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-3-22-20-25-13(2)10-17(26-20)23-8-9-24-19(29)14-11-18(28)27(12-14)16-6-4-15(21)5-7-16/h4-7,10,14H,3,8-9,11-12H2,1-2H3,(H,24,29)(H2,22,23,25,26).
What are the key properties of N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122325404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).