(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C27H30ClN7O3 — CID 58313832

IUPAC(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)(C)C(=O)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1
InChIInChI=1S/C27H30ClN7O3/c1-27(2,3)26(38)34-9-7-19(8-10-34)31-22-14-21(30-20-6-4-5-18(28)13-20)32-24-17(15-29-35(22)24)11-16-12-23(36)33-25(16)37/h4-6,11,13-15,19,31H,7-10,12H2,1-3H3,(H,30,32)(H,33,36,37)/b16-11+
InChIKeyBYWPOGGKXZEJFW-LFIBNONCSA-N
MW536.04 g/mol
LogP4.01
Rot. Bonds5

About (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313832) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313832
Molecular FormulaC27H30ClN7O3
Molecular Weight536.04 g/mol
Exact Mass535.21
IUPAC Name(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)(C)C(=O)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1
InChIInChI=1S/C27H30ClN7O3/c1-27(2,3)26(38)34-9-7-19(8-10-34)31-22-14-21(30-20-6-4-5-18(28)13-20)32-24-17(15-29-35(22)24)11-16-12-23(36)33-25(16)37/h4-6,11,13-15,19,31H,7-10,12H2,1-3H3,(H,30,32)(H,33,36,37)/b16-11+
InChIKeyBYWPOGGKXZEJFW-LFIBNONCSA-N
XLogP4.01
TPSA120.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.04
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

N-[1-(3-Chlorophenyl)-3-Methyl-1h-Pyrazol-5-Yl]pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 70496411
5-amino-N-(1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063334
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-5-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063487
5-amino-N-[2-(2,5-dichlorophenyl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063089
N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135566776
2-chloro-6-(cyclopropylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165368559
2-chloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-piperidin-1-ylpyridine-4-carboxamide
CID 165414873
2-chloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-pyrrolidin-1-ylpyridine-4-carboxamide
CID 165414893
2-chloro-6-(dimethylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165414906
2-chloro-6-(methylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165414921
2,6-dichloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165414980
1-[3-[[1-(4-Chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 1981599

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58313832) is (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(C)(C)C(=O)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1.
What is the InChIKey of (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BYWPOGGKXZEJFW-LFIBNONCSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-27(2,3)26(38)34-9-7-19(8-10-34)31-22-14-21(30-20-6-4-5-18(28)13-20)32-24-17(15-29-35(22)24)11-16-12-23(36)33-25(16)37/h4-6,11,13-15,19,31H,7-10,12H2,1-3H3,(H,30,32)(H,33,36,37)/b16-11+.
What are the key properties of (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 536.04 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(3-chloroanilino)-7-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).