(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C18H21N7O2 — CID 58196539

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCNCC4)nc23)C(=O)N1
InChIInChI=1S/C18H21N7O2/c26-16-8-11(18(27)23-16)7-12-10-20-25-15(21-13-1-2-13)9-14(22-17(12)25)24-5-3-19-4-6-24/h7,9-10,13,19,21H,1-6,8H2,(H,23,26,27)/b11-7+
InChIKeyJXPOJTVFBUSREJ-YRNVUSSQSA-N
MW367.41 g/mol
LogP0.14
Rot. Bonds4

About (3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196539) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196539
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCNCC4)nc23)C(=O)N1
InChIInChI=1S/C18H21N7O2/c26-16-8-11(18(27)23-16)7-12-10-20-25-15(21-13-1-2-13)9-14(22-17(12)25)24-5-3-19-4-6-24/h7,9-10,13,19,21H,1-6,8H2,(H,23,26,27)/b11-7+
InChIKeyJXPOJTVFBUSREJ-YRNVUSSQSA-N
XLogP0.14
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.14
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 (3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196539) is (3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCNCC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JXPOJTVFBUSREJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H21N7O2/c26-16-8-11(18(27)23-16)7-12-10-20-25-15(21-13-1-2-13)9-14(22-17(12)25)24-5-3-19-4-6-24/h7,9-10,13,19,21H,1-6,8H2,(H,23,26,27)/b11-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 367.41 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).