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

C21H20N6O3 — CID 67065632

IUPAC3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)cc1
InChIInChI=1S/C21H20N6O3/c1-30-16-6-4-14(5-7-16)23-17-10-18(24-15-2-3-15)27-20(25-17)13(11-22-27)8-12-9-19(28)26-21(12)29/h4-8,10-11,15,24H,2-3,9H2,1H3,(H,23,25)(H,26,28,29)
InChIKeyIYBQSYDJUGJNTK-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.49
Rot. Bonds6

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

3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 67065632) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID67065632
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)cc1
InChIInChI=1S/C21H20N6O3/c1-30-16-6-4-14(5-7-16)23-17-10-18(24-15-2-3-15)27-20(25-17)13(11-22-27)8-12-9-19(28)26-21(12)29/h4-8,10-11,15,24H,2-3,9H2,1H3,(H,23,25)(H,26,28,29)
InChIKeyIYBQSYDJUGJNTK-UHFFFAOYSA-N
XLogP2.49
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 67065632) is 3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is COc1ccc(Nc2cc(NC3CC3)n3ncc(C=C4CC(=O)NC4=O)c3n2)cc1.
What is the InChIKey of 3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is IYBQSYDJUGJNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-30-16-6-4-14(5-7-16)23-17-10-18(24-15-2-3-15)27-20(25-17)13(11-22-27)8-12-9-19(28)26-21(12)29/h4-8,10-11,15,24H,2-3,9H2,1H3,(H,23,25)(H,26,28,29).
What are the key properties of 3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 404.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 67065632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).