(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H21ClN6O3 — CID 67065728

IUPAC(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(Nc2cc(N(C)C3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1Cl
InChIInChI=1S/C22H21ClN6O3/c1-28(14-6-7-14)19-10-17(25-15-4-3-5-16(32-2)20(15)23)26-21-13(11-24-29(19)21)8-12-9-18(30)27-22(12)31/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,25,26)(H,27,30,31)/b12-8+
InChIKeyJAYSNNHBGVRRPR-XYOKQWHBSA-N
MW452.90 g/mol
LogP3.16
Rot. Bonds6

About (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 67065728) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID67065728
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(Nc2cc(N(C)C3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1Cl
InChIInChI=1S/C22H21ClN6O3/c1-28(14-6-7-14)19-10-17(25-15-4-3-5-16(32-2)20(15)23)26-21-13(11-24-29(19)21)8-12-9-18(30)27-22(12)31/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,25,26)(H,27,30,31)/b12-8+
InChIKeyJAYSNNHBGVRRPR-XYOKQWHBSA-N
XLogP3.16
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 67065728) is (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is COc1cccc(Nc2cc(N(C)C3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1Cl.
What is the InChIKey of (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JAYSNNHBGVRRPR-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c1-28(14-6-7-14)19-10-17(25-15-4-3-5-16(32-2)20(15)23)26-21-13(11-24-29(19)21)8-12-9-18(30)27-22(12)31/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,25,26)(H,27,30,31)/b12-8+.
What are the key properties of (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 452.90 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-[cyclopropyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 67065728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).