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

C26H28ClN7O3 — CID 58196427

IUPAC(3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(OCCN5CCCC5)c(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C26H28ClN7O3/c27-20-13-19(5-6-21(20)37-10-9-33-7-1-2-8-33)29-22-14-23(30-18-3-4-18)34-25(31-22)17(15-28-34)11-16-12-24(35)32-26(16)36/h5-6,11,13-15,18,30H,1-4,7-10,12H2,(H,29,31)(H,32,35,36)/b16-11+
InChIKeyYTFRTPSOSGURPS-LFIBNONCSA-N
MW522.01 g/mol
LogP3.61
Rot. Bonds9

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

(3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196427) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is (3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196427
Molecular FormulaC26H28ClN7O3
Molecular Weight522.01 g/mol
Exact Mass521.19
IUPAC Name(3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(OCCN5CCCC5)c(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C26H28ClN7O3/c27-20-13-19(5-6-21(20)37-10-9-33-7-1-2-8-33)29-22-14-23(30-18-3-4-18)34-25(31-22)17(15-28-34)11-16-12-24(35)32-26(16)36/h5-6,11,13-15,18,30H,1-4,7-10,12H2,(H,29,31)(H,32,35,36)/b16-11+
InChIKeyYTFRTPSOSGURPS-LFIBNONCSA-N
XLogP3.61
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196427) is (3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(OCCN5CCCC5)c(Cl)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is YTFRTPSOSGURPS-LFIBNONCSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c27-20-13-19(5-6-21(20)37-10-9-33-7-1-2-8-33)29-22-14-23(30-18-3-4-18)34-25(31-22)17(15-28-34)11-16-12-24(35)32-26(16)36/h5-6,11,13-15,18,30H,1-4,7-10,12H2,(H,29,31)(H,32,35,36)/b16-11+.
What are the key properties of (3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 522.01 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).