(3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C22H20N8O3 — CID 58314669

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccc(C5=NCCN5)cc4)nc23)C(=O)N1
InChIInChI=1S/C22H20N8O3/c31-17-10-13(20(32)27-17)9-14-11-25-30-19(14)28-22(29-21(30)26-15-3-4-15)33-16-5-1-12(2-6-16)18-23-7-8-24-18/h1-2,5-6,9,11,15H,3-4,7-8,10H2,(H,23,24)(H,26,28,29)(H,27,31,32)/b13-9+
InChIKeyCRNRQQFLSCVACK-UKTHLTGXSA-N
MW444.46 g/mol
LogP1.27
Rot. Bonds6

About (3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314669) has the molecular formula C22H20N8O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314669
Molecular FormulaC22H20N8O3
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccc(C5=NCCN5)cc4)nc23)C(=O)N1
InChIInChI=1S/C22H20N8O3/c31-17-10-13(20(32)27-17)9-14-11-25-30-19(14)28-22(29-21(30)26-15-3-4-15)33-16-5-1-12(2-6-16)18-23-7-8-24-18/h1-2,5-6,9,11,15H,3-4,7-8,10H2,(H,23,24)(H,26,28,29)(H,27,31,32)/b13-9+
InChIKeyCRNRQQFLSCVACK-UKTHLTGXSA-N
XLogP1.27
TPSA134.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314669) is (3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4ccc(C5=NCCN5)cc4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is CRNRQQFLSCVACK-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H20N8O3/c31-17-10-13(20(32)27-17)9-14-11-25-30-19(14)28-22(29-21(30)26-15-3-4-15)33-16-5-1-12(2-6-16)18-23-7-8-24-18/h1-2,5-6,9,11,15H,3-4,7-8,10H2,(H,23,24)(H,26,28,29)(H,27,31,32)/b13-9+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 444.46 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).