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

C14H14N6O2 — CID 58314829

IUPAC(3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESNc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C14H14N6O2/c15-10-5-11(17-9-1-2-9)20-13(18-10)8(6-16-20)3-7-4-12(21)19-14(7)22/h3,5-6,9,17H,1-2,4H2,(H2,15,18)(H,19,21,22)/b7-3+
InChIKeyWLDFUYCICSQDED-XVNBXDOJSA-N
MW298.31 g/mol
LogP0.32
Rot. Bonds3

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

(3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314829) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is (3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314829
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name(3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESNc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C14H14N6O2/c15-10-5-11(17-9-1-2-9)20-13(18-10)8(6-16-20)3-7-4-12(21)19-14(7)22/h3,5-6,9,17H,1-2,4H2,(H2,15,18)(H,19,21,22)/b7-3+
InChIKeyWLDFUYCICSQDED-XVNBXDOJSA-N
XLogP0.32
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropanecarboxamide
CID 58314215
3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651
(3E)-3-[[7-(cyclopropylamino)-5-[[(1R)-1-cyclopropylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;methane
CID 160851334
(3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314797
ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
CID 58313848
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196436
(3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196675
3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065632
(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196433
3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065718
(3E)-3-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196608
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314829) is (3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is WLDFUYCICSQDED-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H14N6O2/c15-10-5-11(17-9-1-2-9)20-13(18-10)8(6-16-20)3-7-4-12(21)19-14(7)22/h3,5-6,9,17H,1-2,4H2,(H2,15,18)(H,19,21,22)/b7-3+.
What are the key properties of (3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 298.31 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).