tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid

C57H50Cl2N14O9 — CID 158787644

IUPACtert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)CC1.O=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)O)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C33H33ClN8O5.C24H17ClN6O4/c1-33(2,3)47-32(46)41-12-10-40(11-13-41)31(45)20-6-4-8-24(15-20)37-27-18-26(36-25-9-5-7-23(34)17-25)38-29-22(19-35-42(27)29)14-21-16-28(43)39-30(21)44;25-16-4-2-6-18(10-16)27-19-11-20(28-17-5-1-3-13(8-17)24(34)35)31-22(29-19)15(12-26-31)7-14-9-21(32)30-23(14)33/h4-9,14-15,17-19,37H,10-13,16H2,1-3H3,(H,36,38)(H,39,43,44);1-8,10-12,28H,9H2,(H,27,29)(H,34,35)(H,30,32,33)/b21-14+;14-7+
InChIKeyIRWQHNMJJPIZQC-QEQDKZLOSA-N
MW1146.02 g/mol
LogP8.99
Rot. Bonds12

About tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid

tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid (PubChem CID 158787644) has the molecular formula C57H50Cl2N14O9 and a molecular weight of 1146.02 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid.

Molecular Properties

Compound Nametert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
PubChem CID158787644
Molecular FormulaC57H50Cl2N14O9
Molecular Weight1146.02 g/mol
Exact Mass1144.33
IUPAC Nametert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)CC1.O=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)O)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C33H33ClN8O5.C24H17ClN6O4/c1-33(2,3)47-32(46)41-12-10-40(11-13-41)31(45)20-6-4-8-24(15-20)37-27-18-26(36-25-9-5-7-23(34)17-25)38-29-22(19-35-42(27)29)14-21-16-28(43)39-30(21)44;25-16-4-2-6-18(10-16)27-19-11-20(28-17-5-1-3-13(8-17)24(34)35)31-22(29-19)15(12-26-31)7-14-9-21(32)30-23(14)33/h4-9,14-15,17-19,37H,10-13,16H2,1-3H3,(H,36,38)(H,39,43,44);1-8,10-12,28H,9H2,(H,27,29)(H,34,35)(H,30,32,33)/b21-14+;14-7+
InChIKeyIRWQHNMJJPIZQC-QEQDKZLOSA-N
XLogP8.99
TPSA287.99 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.02
LogP ≤ 58.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid with MolForge

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Related Compounds

3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
CID 58313708
tert-butyl 3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
CID 58313729
tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58313776
tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(Z)-(5-hydroxy-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate
CID 132065403
tert-butyl 3-[[5-(3-chloroanilino)-3-[(Z)-(5-hydroxy-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate
CID 132065433
3-[[5-(3-chloroanilino)-3-[(Z)-(5-hydroxy-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid
CID 132065706
2-chloro-3-[2-[[(1S)-1-[2-chloro-6-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]pyrazolo[1,5-a]pyrimidin-7-yl]ethyl]-methylcarbamoyl]oxy-2-methylpropyl]-7-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 134220027
3-[[5-(3-chloroanilino)-3-[(Z)-3-formamido-2-(methylamino)-3-oxoprop-1-enyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;ethane
CID 144196398
(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylmethylamino)-5-(pyridin-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl 3-[[7-(cyclopropylmethylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-5-fluorobenzoate
CID 157059084
tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;(3E)-3-[[5-(3-chloroanilino)-7-[3-(piperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-hydroxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzamide
CID 157152152
sodium;3-[[5-(3-aminoanilino)-3-(4-carboxybutyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid;18-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one;N,N-dimethylpyrrolidin-3-amine;methane;methyl 3-[[5-(3-aminoanilino)-3-(5-methoxy-5-oxopentyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoate;hydroxide
CID 157228451
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid
CID 157395838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
The IUPAC name of tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid (CID 158787644) is tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid.
What is the SMILES notation for tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
The canonical SMILES for tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)CC1.O=C1C/C(=C\c2cnn3c(Nc4cccc(C(=O)O)c4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.
What is the InChIKey of tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
The InChIKey is IRWQHNMJJPIZQC-QEQDKZLOSA-N. The full InChI is InChI=1S/C33H33ClN8O5.C24H17ClN6O4/c1-33(2,3)47-32(46)41-12-10-40(11-13-41)31(45)20-6-4-8-24(15-20)37-27-18-26(36-25-9-5-7-23(34)17-25)38-29-22(19-35-42(27)29)14-21-16-28(43)39-30(21)44;25-16-4-2-6-18(10-16)27-19-11-20(28-17-5-1-3-13(8-17)24(34)35)31-22(29-19)15(12-26-31)7-14-9-21(32)30-23(14)33/h4-9,14-15,17-19,37H,10-13,16H2,1-3H3,(H,36,38)(H,39,43,44);1-8,10-12,28H,9H2,(H,27,29)(H,34,35)(H,30,32,33)/b21-14+;14-7+.
What are the key properties of tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid?
tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid has a molecular weight of 1146.02 g/mol, XLogP of 8.99, 12 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoyl]piperazine-1-carboxylate;3-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzoic acid is sourced from PubChem (CID 158787644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).