(3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C21H18ClFN6O2 — CID 58196767

IUPAC(3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccc(F)cc4Cl)nc23)C(=O)N1
InChIInChI=1S/C21H18ClFN6O2/c22-16-7-14(23)2-1-11(16)9-24-17-8-18(26-15-3-4-15)29-20(27-17)13(10-25-29)5-12-6-19(30)28-21(12)31/h1-2,5,7-8,10,15,26H,3-4,6,9H2,(H,24,27)(H,28,30,31)/b12-5+
InChIKeyITGUMQGFYUPATN-LFYBBSHMSA-N
MW440.87 g/mol
LogP3.14
Rot. Bonds6

About (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196767) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196767
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name(3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccc(F)cc4Cl)nc23)C(=O)N1
InChIInChI=1S/C21H18ClFN6O2/c22-16-7-14(23)2-1-11(16)9-24-17-8-18(26-15-3-4-15)29-20(27-17)13(10-25-29)5-12-6-19(30)28-21(12)31/h1-2,5,7-8,10,15,26H,3-4,6,9H2,(H,24,27)(H,28,30,31)/b12-5+
InChIKeyITGUMQGFYUPATN-LFYBBSHMSA-N
XLogP3.14
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196767) is (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccc(F)cc4Cl)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ITGUMQGFYUPATN-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c22-16-7-14(23)2-1-11(16)9-24-17-8-18(26-15-3-4-15)29-20(27-17)13(10-25-29)5-12-6-19(30)28-21(12)31/h1-2,5,7-8,10,15,26H,3-4,6,9H2,(H,24,27)(H,28,30,31)/b12-5+.
What are the key properties of (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 440.87 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[(2-chloro-4-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).