(3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide

C22H24ClN7O2 — CID 122291104

IUPAC(3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(NCCNC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc(-n2ccnc2C)n1
InChIInChI=1S/C22H24ClN7O2/c1-14-27-19(12-20(28-14)29-10-9-24-15(29)2)25-7-8-26-22(32)16-11-21(31)30(13-16)18-5-3-17(23)4-6-18/h3-6,9-10,12,16H,7-8,11,13H2,1-2H3,(H,26,32)(H,25,27,28)/t16-/m0/s1
InChIKeyCCELFVUQBJCWGY-INIZCTEOSA-N
MW453.93 g/mol
LogP2.51
Rot. Bonds7

About (3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122291104) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122291104
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name(3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(NCCNC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc(-n2ccnc2C)n1
InChIInChI=1S/C22H24ClN7O2/c1-14-27-19(12-20(28-14)29-10-9-24-15(29)2)25-7-8-26-22(32)16-11-21(31)30(13-16)18-5-3-17(23)4-6-18/h3-6,9-10,12,16H,7-8,11,13H2,1-2H3,(H,26,32)(H,25,27,28)/t16-/m0/s1
InChIKeyCCELFVUQBJCWGY-INIZCTEOSA-N
XLogP2.51
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
1-(4-methylphenyl)-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122326458
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122291117
(3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122289615
1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122314700
(3R)-1-(4-chlorophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94168240
1-(4-chlorophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 2844952
tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 29131189
1-(4-chlorophenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122295155
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650789
(3R)-N-[2-(4-chlorophenoxy)ethyl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30135344
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 122328699

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 122291104) is (3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is Cc1nc(NCCNC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc(-n2ccnc2C)n1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CCELFVUQBJCWGY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-14-27-19(12-20(28-14)29-10-9-24-15(29)2)25-7-8-26-22(32)16-11-21(31)30(13-16)18-5-3-17(23)4-6-18/h3-6,9-10,12,16H,7-8,11,13H2,1-2H3,(H,26,32)(H,25,27,28)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122291104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).