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

C23H24N6O3 — CID 58196848

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)Oc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1
InChIInChI=1S/C23H24N6O3/c1-13(2)32-18-7-5-16(6-8-18)25-19-11-20(26-17-3-4-17)29-22(27-19)15(12-24-29)9-14-10-21(30)28-23(14)31/h5-9,11-13,17,26H,3-4,10H2,1-2H3,(H,25,27)(H,28,30,31)/b14-9+
InChIKeyPOJUEFJUIRBAOB-NTEUORMPSA-N
MW432.48 g/mol
LogP3.26
Rot. Bonds7

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

(3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196848) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196848
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)Oc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1
InChIInChI=1S/C23H24N6O3/c1-13(2)32-18-7-5-16(6-8-18)25-19-11-20(26-17-3-4-17)29-22(27-19)15(12-24-29)9-14-10-21(30)28-23(14)31/h5-9,11-13,17,26H,3-4,10H2,1-2H3,(H,25,27)(H,28,30,31)/b14-9+
InChIKeyPOJUEFJUIRBAOB-NTEUORMPSA-N
XLogP3.26
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.26
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-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196848) is (3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(C)Oc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is POJUEFJUIRBAOB-NTEUORMPSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-13(2)32-18-7-5-16(6-8-18)25-19-11-20(26-17-3-4-17)29-22(27-19)15(12-24-29)9-14-10-21(30)28-23(14)31/h5-9,11-13,17,26H,3-4,10H2,1-2H3,(H,25,27)(H,28,30,31)/b14-9+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 432.48 g/mol, XLogP of 3.26, 7 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-(4-propan-2-yloxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).