(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)

C48H58F6N14O9 — CID 158750444

IUPAC(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)
SMILESCN(C)C(=O)CC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.NC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N7O3.C20H25N7O2.2C2HF3O2/c1-30(2)22(33)9-14-3-5-17(6-4-14)26-19-12-20(27-18-7-8-18)31-23(28-19)16(13-25-31)10-15-11-21(32)29-24(15)34;21-13-1-3-14(4-2-13)23-16-9-17(24-15-5-6-15)27-19(25-16)12(10-22-27)7-11-8-18(28)26-20(11)29;2*3-2(4,5)1(6)7/h10,12-14,17-18,27H,3-9,11H2,1-2H3,(H,26,28)(H,29,32,34);7,9-10,13-15,24H,1-6,8,21H2,(H,23,25)(H,26,28,29);2*(H,6,7)/b15-10+;11-7+;;
InChIKeyHVNVUNOPJHGKFR-CXQWJGLISA-N
MW1089.07 g/mol
LogP4.86
Rot. Bonds12

About (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)

(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) (PubChem CID 158750444) has the molecular formula C48H58F6N14O9 and a molecular weight of 1089.07 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID158750444
Molecular FormulaC48H58F6N14O9
Molecular Weight1089.07 g/mol
Exact Mass1088.44
IUPAC Name(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)
SMILESCN(C)C(=O)CC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.NC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N7O3.C20H25N7O2.2C2HF3O2/c1-30(2)22(33)9-14-3-5-17(6-4-14)26-19-12-20(27-18-7-8-18)31-23(28-19)16(13-25-31)10-15-11-21(32)29-24(15)34;21-13-1-3-14(4-2-13)23-16-9-17(24-15-5-6-15)27-19(25-16)12(10-22-27)7-11-8-18(28)26-20(11)29;2*3-2(4,5)1(6)7/h10,12-14,17-18,27H,3-9,11H2,1-2H3,(H,26,28)(H,29,32,34);7,9-10,13-15,24H,1-6,8,21H2,(H,23,25)(H,26,28,29);2*(H,6,7)/b15-10+;11-7+;;
InChIKeyHVNVUNOPJHGKFR-CXQWJGLISA-N
XLogP4.86
TPSA321.77 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.07
LogP ≤ 54.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (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) with MolForge

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Related Compounds

(3E)-3-[[7-(cyclopropylamino)-5-[[4-(2-oxobutyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
CID 123738940
2-[4-[[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 123874385
(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;(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-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
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

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is CN(C)C(=O)CC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.NC1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (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)?
The InChIKey is HVNVUNOPJHGKFR-CXQWJGLISA-N. The full InChI is InChI=1S/C24H31N7O3.C20H25N7O2.2C2HF3O2/c1-30(2)22(33)9-14-3-5-17(6-4-14)26-19-12-20(27-18-7-8-18)31-23(28-19)16(13-25-31)10-15-11-21(32)29-24(15)34;21-13-1-3-14(4-2-13)23-16-9-17(24-15-5-6-15)27-19(25-16)12(10-22-27)7-11-8-18(28)26-20(11)29;2*3-2(4,5)1(6)7/h10,12-14,17-18,27H,3-9,11H2,1-2H3,(H,26,28)(H,29,32,34);7,9-10,13-15,24H,1-6,8,21H2,(H,23,25)(H,26,28,29);2*(H,6,7)/b15-10+;11-7+;;.
What are the key properties of (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)?
(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) has a molecular weight of 1089.07 g/mol, XLogP of 4.86, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 158750444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).