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

C21H18N8O2 — CID 58196595

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1ccc2c(c1)ncn2-c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C21H18N8O2/c1-11-2-5-16-15(6-11)22-10-28(16)20-26-18-13(7-12-8-17(30)25-19(12)31)9-23-29(18)21(27-20)24-14-3-4-14/h2,5-7,9-10,14H,3-4,8H2,1H3,(H,24,26,27)(H,25,30,31)/b12-7+
InChIKeyLXEHHZDPRWNMKA-KPKJPENVSA-N
MW414.43 g/mol
LogP1.78
Rot. Bonds4

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

(3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196595) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196595
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1ccc2c(c1)ncn2-c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C21H18N8O2/c1-11-2-5-16-15(6-11)22-10-28(16)20-26-18-13(7-12-8-17(30)25-19(12)31)9-23-29(18)21(27-20)24-14-3-4-14/h2,5-7,9-10,14H,3-4,8H2,1H3,(H,24,26,27)(H,25,30,31)/b12-7+
InChIKeyLXEHHZDPRWNMKA-KPKJPENVSA-N
XLogP1.78
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196595) is (3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)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-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is Cc1ccc2c(c1)ncn2-c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is LXEHHZDPRWNMKA-KPKJPENVSA-N. The full InChI is InChI=1S/C21H18N8O2/c1-11-2-5-16-15(6-11)22-10-28(16)20-26-18-13(7-12-8-17(30)25-19(12)31)9-23-29(18)21(27-20)24-14-3-4-14/h2,5-7,9-10,14H,3-4,8H2,1H3,(H,24,26,27)(H,25,30,31)/b12-7+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 414.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-(5-methylbenzimidazol-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).