1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide

C25H26N10O3 — CID 58196613

IUPAC1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)ncn2-c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C25H26N10O3/c1-33(2)8-7-26-22(37)14-3-6-19-18(10-14)27-13-34(19)24-31-21-16(9-15-11-20(36)30-23(15)38)12-28-35(21)25(32-24)29-17-4-5-17/h3,6,9-10,12-13,17H,4-5,7-8,11H2,1-2H3,(H,26,37)(H,29,31,32)(H,30,36,38)/b15-9+
InChIKeyJAJLMUVBYVCTTC-OQLLNIDSSA-N
MW514.55 g/mol
LogP0.76
Rot. Bonds8

About 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide

1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide (PubChem CID 58196613) has the molecular formula C25H26N10O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide
PubChem CID58196613
Molecular FormulaC25H26N10O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)ncn2-c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C25H26N10O3/c1-33(2)8-7-26-22(37)14-3-6-19-18(10-14)27-13-34(19)24-31-21-16(9-15-11-20(36)30-23(15)38)12-28-35(21)25(32-24)29-17-4-5-17/h3,6,9-10,12-13,17H,4-5,7-8,11H2,1-2H3,(H,26,37)(H,29,31,32)(H,30,36,38)/b15-9+
InChIKeyJAJLMUVBYVCTTC-OQLLNIDSSA-N
XLogP0.76
TPSA151.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide (CID 58196613) is 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide is CN(C)CCNC(=O)c1ccc2c(c1)ncn2-c1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide?
The InChIKey is JAJLMUVBYVCTTC-OQLLNIDSSA-N. The full InChI is InChI=1S/C25H26N10O3/c1-33(2)8-7-26-22(37)14-3-6-19-18(10-14)27-13-34(19)24-31-21-16(9-15-11-20(36)30-23(15)38)12-28-35(21)25(32-24)29-17-4-5-17/h3,6,9-10,12-13,17H,4-5,7-8,11H2,1-2H3,(H,26,37)(H,29,31,32)(H,30,36,38)/b15-9+.
What are the key properties of 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide?
1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 58196613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).