(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C23H24N6O — CID 158232649

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(C)c4ccccc4)nc23)C(=O)N1
InChIInChI=1S/C23H24N6O/c1-14-10-17(23(30)25-14)11-18-13-24-29-21(27-19-8-9-19)12-20(28-22(18)29)26-15(2)16-6-4-3-5-7-16/h3-7,11-13,15,19,27H,1,8-10H2,2H3,(H,25,30)(H,26,28)/b17-11+
InChIKeyJGHAFODUTYPKGO-GZTJUZNOSA-N
MW400.49 g/mol
LogP3.89
Rot. Bonds6

About (3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158232649) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID158232649
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(C)c4ccccc4)nc23)C(=O)N1
InChIInChI=1S/C23H24N6O/c1-14-10-17(23(30)25-14)11-18-13-24-29-21(27-19-8-9-19)12-20(28-22(18)29)26-15(2)16-6-4-3-5-7-16/h3-7,11-13,15,19,27H,1,8-10H2,2H3,(H,25,30)(H,26,28)/b17-11+
InChIKeyJGHAFODUTYPKGO-GZTJUZNOSA-N
XLogP3.89
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 148922033
methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
CID 159494904
(3E)-3-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314243
(3E)-3-[[7-(cyclopropylamino)-5-(2-phenylpropyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196720
(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-[[4-(cyclopropylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196536
(3E)-3-[[7-(cyclopropylamino)-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158732423
(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159152681
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196436
(3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314364
(3E)-3-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314340
2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide
CID 58314692

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158232649) is (3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC(C)c4ccccc4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is JGHAFODUTYPKGO-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H24N6O/c1-14-10-17(23(30)25-14)11-18-13-24-29-21(27-19-8-9-19)12-20(28-22(18)29)26-15(2)16-6-4-3-5-7-16/h3-7,11-13,15,19,27H,1,8-10H2,2H3,(H,25,30)(H,26,28)/b17-11+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 400.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158232649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).