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

C33H33ClN8O5 — CID 58313776

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
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)CC1
InChIInChI=1S/C33H33ClN8O5/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/h4-9,14-15,17-19,37H,10-13,16H2,1-3H3,(H,36,38)(H,39,43,44)/b21-14+
InChIKeyQXXFKUBKZCLDPM-KGENOOAVSA-N
MW657.13 g/mol
LogP4.99
Rot. Bonds6

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

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 (PubChem CID 58313776) has the molecular formula C33H33ClN8O5 and a molecular weight of 657.13 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.

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
PubChem CID58313776
Molecular FormulaC33H33ClN8O5
Molecular Weight657.13 g/mol
Exact Mass656.23
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
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)CC1
InChIInChI=1S/C33H33ClN8O5/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/h4-9,14-15,17-19,37H,10-13,16H2,1-3H3,(H,36,38)(H,39,43,44)/b21-14+
InChIKeyQXXFKUBKZCLDPM-KGENOOAVSA-N
XLogP4.99
TPSA150.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.13
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 with MolForge

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Related Compounds

2-chloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-pyrrolidin-1-ylpyridine-4-carboxamide
CID 165414893
2-chloro-6-(dimethylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165414906
US10189836, Example 90
CID 129269552
US9873709, Example 2-117
CID 117950571
US9873709, Example 2-22
CID 121434881
US10189836, Example 89
CID 129269551
US10189836, Example 114
CID 129270031
1-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 172458497
1-(4-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 172460657
1-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 172461573
6-(4-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 172471722
2-chloro-6-ethyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165368467

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?
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 (CID 58313776) 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.
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?
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 is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\CC(=O)NC5=O)cnn34)c2)CC1.
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?
The InChIKey is QXXFKUBKZCLDPM-KGENOOAVSA-N. The full InChI is InChI=1S/C33H33ClN8O5/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/h4-9,14-15,17-19,37H,10-13,16H2,1-3H3,(H,36,38)(H,39,43,44)/b21-14+.
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?
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 has a molecular weight of 657.13 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 58313776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).