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

C23H24N8O2 — CID 58196547

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1
InChIInChI=1S/C23H24N8O2/c32-21-12-15(23(33)28-21)11-16-14-25-31-20(26-17-4-5-17)13-19(27-22(16)31)30-9-7-29(8-10-30)18-3-1-2-6-24-18/h1-3,6,11,13-14,17,26H,4-5,7-10,12H2,(H,28,32,33)/b15-11+
InChIKeyGUZATRSWLXYHCG-RVDMUPIBSA-N
MW444.50 g/mol
LogP1.46
Rot. Bonds5

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

(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196547) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196547
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1
InChIInChI=1S/C23H24N8O2/c32-21-12-15(23(33)28-21)11-16-14-25-31-20(26-17-4-5-17)13-19(27-22(16)31)30-9-7-29(8-10-30)18-3-1-2-6-24-18/h1-3,6,11,13-14,17,26H,4-5,7-10,12H2,(H,28,32,33)/b15-11+
InChIKeyGUZATRSWLXYHCG-RVDMUPIBSA-N
XLogP1.46
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.46
H-Bond Donors ≤ 52
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-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196547) is (3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GUZATRSWLXYHCG-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H24N8O2/c32-21-12-15(23(33)28-21)11-16-14-25-31-20(26-17-4-5-17)13-19(27-22(16)31)30-9-7-29(8-10-30)18-3-1-2-6-24-18/h1-3,6,11,13-14,17,26H,4-5,7-10,12H2,(H,28,32,33)/b15-11+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 444.50 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).