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

C22H24ClN7O2 — CID 122289615

IUPAC(3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)ncn2)n1
InChIInChI=1S/C22H24ClN7O2/c1-14-9-15(2)30(28-14)20-11-19(26-13-27-20)24-7-8-25-22(32)16-10-21(31)29(12-16)18-5-3-17(23)4-6-18/h3-6,9,11,13,16H,7-8,10,12H2,1-2H3,(H,25,32)(H,24,26,27)/t16-/m0/s1
InChIKeyYHJRQTBWGBIPKO-INIZCTEOSA-N
MW453.93 g/mol
LogP2.51
Rot. Bonds7

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

(3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122289615) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID122289615
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name(3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)ncn2)n1
InChIInChI=1S/C22H24ClN7O2/c1-14-9-15(2)30(28-14)20-11-19(26-13-27-20)24-7-8-25-22(32)16-10-21(31)29(12-16)18-5-3-17(23)4-6-18/h3-6,9,11,13,16H,7-8,10,12H2,1-2H3,(H,25,32)(H,24,26,27)/t16-/m0/s1
InChIKeyYHJRQTBWGBIPKO-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

1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122314700
(3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122290847
1-(4-chlorophenyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxamide
CID 122311667
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 122328699
1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide
CID 122308134
(3S)-1-(4-chlorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122291104
1-(4-chlorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 122300462
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 121072417
1-(4-chlorophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122292483
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 122289615) is (3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is Cc1cc(C)n(-c2cc(NCCNC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)ncn2)n1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YHJRQTBWGBIPKO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-14-9-15(2)30(28-14)20-11-19(26-13-27-20)24-7-8-25-22(32)16-10-21(31)29(12-16)18-5-3-17(23)4-6-18/h3-6,9,11,13,16H,7-8,10,12H2,1-2H3,(H,25,32)(H,24,26,27)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(4-chlorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-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-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122289615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).