4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide

C41H49N15O7 — CID 158066513

IUPAC4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(C(=O)O)CC4)nc23)C(=O)N1
InChIInChI=1S/C21H26N8O3.C20H23N7O4/c1-22-18(31)11-2-4-14(5-3-11)24-20-27-17-13(8-12-9-16(30)26-19(12)32)10-23-29(17)21(28-20)25-15-6-7-15;28-15-8-11(17(29)24-15)7-12-9-21-27-16(12)25-19(26-20(27)23-14-5-6-14)22-13-3-1-10(2-4-13)18(30)31/h8,10-11,14-15H,2-7,9H2,1H3,(H,22,31)(H,26,30,32)(H2,24,25,27,28);7,9-10,13-14H,1-6,8H2,(H,30,31)(H,24,28,29)(H2,22,23,25,26)/b12-8+;11-7+
InChIKeyFLHGBDHUKWUWSL-SHERGZAASA-N
MW863.94 g/mol
LogP2.03
Rot. Bonds12

About 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide

4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide (PubChem CID 158066513) has the molecular formula C41H49N15O7 and a molecular weight of 863.94 g/mol. Its IUPAC name is 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide
PubChem CID158066513
Molecular FormulaC41H49N15O7
Molecular Weight863.94 g/mol
Exact Mass863.39
IUPAC Name4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(C(=O)O)CC4)nc23)C(=O)N1
InChIInChI=1S/C21H26N8O3.C20H23N7O4/c1-22-18(31)11-2-4-14(5-3-11)24-20-27-17-13(8-12-9-16(30)26-19(12)32)10-23-29(17)21(28-20)25-15-6-7-15;28-15-8-11(17(29)24-15)7-12-9-21-27-16(12)25-19(26-20(27)23-14-5-6-14)22-13-3-1-10(2-4-13)18(30)31/h8,10-11,14-15H,2-7,9H2,1H3,(H,22,31)(H,26,30,32)(H2,24,25,27,28);7,9-10,13-14H,1-6,8H2,(H,30,31)(H,24,28,29)(H2,22,23,25,26)/b12-8+;11-7+
InChIKeyFLHGBDHUKWUWSL-SHERGZAASA-N
XLogP2.03
TPSA293.02 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.94
LogP ≤ 52.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

(3E)-3-[[2-[(4-aminocyclohexyl)amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-methylbutyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;bis(2,2,2-trifluoroacetic acid)
CID 158305326
(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 158750444
(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;bis(2,2,2-trifluoroacetic acid)
CID 160248397
(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
CID 160400155
4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 58314112
4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxamide;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 157958239
(3E)-3-[[4-(cyclopropylamino)-2-[[4-(dimethylamino)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 160519666

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide (CID 158066513) is 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(C(=O)O)CC4)nc23)C(=O)N1.
What is the InChIKey of 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide?
The InChIKey is FLHGBDHUKWUWSL-SHERGZAASA-N. The full InChI is InChI=1S/C21H26N8O3.C20H23N7O4/c1-22-18(31)11-2-4-14(5-3-11)24-20-27-17-13(8-12-9-16(30)26-19(12)32)10-23-29(17)21(28-20)25-15-6-7-15;28-15-8-11(17(29)24-15)7-12-9-21-27-16(12)25-19(26-20(27)23-14-5-6-14)22-13-3-1-10(2-4-13)18(30)31/h8,10-11,14-15H,2-7,9H2,1H3,(H,22,31)(H,26,30,32)(H2,24,25,27,28);7,9-10,13-14H,1-6,8H2,(H,30,31)(H,24,28,29)(H2,22,23,25,26)/b12-8+;11-7+.
What are the key properties of 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide?
4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide has a molecular weight of 863.94 g/mol, XLogP of 2.03, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid;4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 158066513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).