methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

C24H24ClN7O4 — CID 58314203

IUPACmethyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1
InChIInChI=1S/C24H24ClN7O4/c1-36-24(35)31-7-5-17(6-8-31)28-20-12-19(27-18-4-2-3-16(25)11-18)29-22-15(13-26-32(20)22)9-14-10-21(33)30-23(14)34/h2-4,9,11-13,17,28H,5-8,10H2,1H3,(H,27,29)(H,30,33,34)/b14-9+
InChIKeyYOYAZORJQNXRTM-NTEUORMPSA-N
MW509.95 g/mol
LogP3.20
Rot. Bonds5

About methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate

methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 58314203) has the molecular formula C24H24ClN7O4 and a molecular weight of 509.95 g/mol. Its IUPAC name is methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
PubChem CID58314203
Molecular FormulaC24H24ClN7O4
Molecular Weight509.95 g/mol
Exact Mass509.16
IUPAC Namemethyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1
InChIInChI=1S/C24H24ClN7O4/c1-36-24(35)31-7-5-17(6-8-31)28-20-12-19(27-18-4-2-3-16(25)11-18)29-22-15(13-26-32(20)22)9-14-10-21(33)30-23(14)34/h2-4,9,11-13,17,28H,5-8,10H2,1H3,(H,27,29)(H,30,33,34)/b14-9+
InChIKeyYOYAZORJQNXRTM-NTEUORMPSA-N
XLogP3.20
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[1-(3-Chlorophenyl)-3-Methyl-1h-Pyrazol-5-Yl]pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 70496411
ethyl 4-{[1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-piperidinecarboxylate
CID 1314791
5-amino-N-(1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063334
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-5-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063487
2-chloro-6-(cyclopropylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165368559
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
2-chloro-6-(methylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165414921
1-[3-[[1-(4-Chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 1981599
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056242
Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid [2-(3-amino-pyrrolidin-1-yl)-5-chloro-phenyl]-amide
CID 58056244
N-[2-(4-aminopiperidin-1-yl)-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056336

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate (CID 58314203) is methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1.
What is the InChIKey of methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The InChIKey is YOYAZORJQNXRTM-NTEUORMPSA-N. The full InChI is InChI=1S/C24H24ClN7O4/c1-36-24(35)31-7-5-17(6-8-31)28-20-12-19(27-18-4-2-3-16(25)11-18)29-22-15(13-26-32(20)22)9-14-10-21(33)30-23(14)34/h2-4,9,11-13,17,28H,5-8,10H2,1H3,(H,27,29)(H,30,33,34)/b14-9+.
What are the key properties of methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 509.95 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58314203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).