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

C19H23N7O2 — CID 58314370

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCNCC4)nc23)C(=O)N1
InChIInChI=1S/C19H23N7O2/c27-17-8-11(19(28)25-17)7-12-10-21-26-16(23-13-1-2-13)9-15(24-18(12)26)22-14-3-5-20-6-4-14/h7,9-10,13-14,20,23H,1-6,8H2,(H,22,24)(H,25,27,28)/b11-7+
InChIKeyGEUALJHREKRIJQ-YRNVUSSQSA-N
MW381.44 g/mol
LogP0.90
Rot. Bonds5

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

(3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314370) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314370
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCNCC4)nc23)C(=O)N1
InChIInChI=1S/C19H23N7O2/c27-17-8-11(19(28)25-17)7-12-10-21-26-16(23-13-1-2-13)9-15(24-18(12)26)22-14-3-5-20-6-4-14/h7,9-10,13-14,20,23H,1-6,8H2,(H,22,24)(H,25,27,28)/b11-7+
InChIKeyGEUALJHREKRIJQ-YRNVUSSQSA-N
XLogP0.90
TPSA112.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 50.90
H-Bond Donors ≤ 54
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-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314370) is (3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCNCC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GEUALJHREKRIJQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H23N7O2/c27-17-8-11(19(28)25-17)7-12-10-21-26-16(23-13-1-2-13)9-15(24-18(12)26)22-14-3-5-20-6-4-14/h7,9-10,13-14,20,23H,1-6,8H2,(H,22,24)(H,25,27,28)/b11-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 381.44 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).