(3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid

C48H44N18O7 — CID 158907762

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid
SMILESCN(C)C1CCN(C(=O)c2ccc3c(c2)ncn3-c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)C1.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(-n4cnc5cc(C(=O)O)ccc54)nc23)C(=O)N1
InChIInChI=1S/C27H28N10O3.C21H16N8O4/c1-34(2)19-7-8-35(13-19)25(40)15-3-6-21-20(10-15)28-14-36(21)26-32-23-17(9-16-11-22(38)31-24(16)39)12-29-37(23)27(33-26)30-18-4-5-18;30-16-7-11(18(31)25-16)5-12-8-23-29-17(12)26-20(27-21(29)24-13-2-3-13)28-9-22-14-6-10(19(32)33)1-4-15(14)28/h3,6,9-10,12,14,18-19H,4-5,7-8,11,13H2,1-2H3,(H,30,32,33)(H,31,38,39);1,4-6,8-9,13H,2-3,7H2,(H,32,33)(H,24,26,27)(H,25,30,31)/b16-9+;11-5+
InChIKeyJGGKUMYQGJOUBA-KDUIHYDJSA-N
MW985.00 g/mol
LogP2.41
Rot. Bonds11

About (3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid

(3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid (PubChem CID 158907762) has the molecular formula C48H44N18O7 and a molecular weight of 985.00 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid
PubChem CID158907762
Molecular FormulaC48H44N18O7
Molecular Weight985.00 g/mol
Exact Mass984.36
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid
SMILESCN(C)C1CCN(C(=O)c2ccc3c(c2)ncn3-c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)C1.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(-n4cnc5cc(C(=O)O)ccc54)nc23)C(=O)N1
InChIInChI=1S/C27H28N10O3.C21H16N8O4/c1-34(2)19-7-8-35(13-19)25(40)15-3-6-21-20(10-15)28-14-36(21)26-32-23-17(9-16-11-22(38)31-24(16)39)12-29-37(23)27(33-26)30-18-4-5-18;30-16-7-11(18(31)25-16)5-12-8-23-29-17(12)26-20(27-21(29)24-13-2-3-13)28-9-22-14-6-10(19(32)33)1-4-15(14)28/h3,6,9-10,12,14,18-19H,4-5,7-8,11,13H2,1-2H3,(H,30,32,33)(H,31,38,39);1,4-6,8-9,13H,2-3,7H2,(H,32,33)(H,24,26,27)(H,25,30,31)/b16-9+;11-5+
InChIKeyJGGKUMYQGJOUBA-KDUIHYDJSA-N
XLogP2.41
TPSA299.05 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.00
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
1-[4-[5-Carboxy-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxylic acid
CID 165146904
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 137550376
4-Fluoro-1-[(1-methylpyrazol-3-yl)methyl]-2-[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]benzimidazole-5-carboxylic acid
CID 138466044
2-[6-[(2R,5S)-2-ethenyl-5-methylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 142541602
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1H-benzimidazole-5-carboxylic acid
CID 149666420
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylic acid
CID 151340060
5-fluoro-2-[4-[(8S,11S)-13-methyl-12-oxo-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-10-yl]pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
CID 172399320
1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid
CID 58196389
(3E)-3-[[4-(cyclopropylamino)-2-[5-(4-ethylpiperazine-1-carbonyl)benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196481
1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58196568
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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid (CID 158907762) is (3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid is CN(C)C1CCN(C(=O)c2ccc3c(c2)ncn3-c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)C1.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(-n4cnc5cc(C(=O)O)ccc54)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid?
The InChIKey is JGGKUMYQGJOUBA-KDUIHYDJSA-N. The full InChI is InChI=1S/C27H28N10O3.C21H16N8O4/c1-34(2)19-7-8-35(13-19)25(40)15-3-6-21-20(10-15)28-14-36(21)26-32-23-17(9-16-11-22(38)31-24(16)39)12-29-37(23)27(33-26)30-18-4-5-18;30-16-7-11(18(31)25-16)5-12-8-23-29-17(12)26-20(27-21(29)24-13-2-3-13)28-9-22-14-6-10(19(32)33)1-4-15(14)28/h3,6,9-10,12,14,18-19H,4-5,7-8,11,13H2,1-2H3,(H,30,32,33)(H,31,38,39);1,4-6,8-9,13H,2-3,7H2,(H,32,33)(H,24,26,27)(H,25,30,31)/b16-9+;11-5+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid?
(3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid has a molecular weight of 985.00 g/mol, XLogP of 2.41, 11 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzimidazol-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;1-[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158907762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).