3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C23H25ClN6O3 — CID 77495598

IUPAC3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCC(C)CNc1cc(Nc2cccc(OC)c2Cl)nc2c(C=C3CC(=O)NC3=O)cnn12
InChIInChI=1S/C23H25ClN6O3/c1-4-13(2)11-25-19-10-18(27-16-6-5-7-17(33-3)21(16)24)28-22-15(12-26-30(19)22)8-14-9-20(31)29-23(14)32/h5-8,10,12-13,25H,4,9,11H2,1-3H3,(H,27,28)(H,29,31,32)
InChIKeyIVHFHIPPHCOGJM-UHFFFAOYSA-N
MW468.95 g/mol
LogP4.02
Rot. Bonds8

About 3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 77495598) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is 3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID77495598
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC Name3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCC(C)CNc1cc(Nc2cccc(OC)c2Cl)nc2c(C=C3CC(=O)NC3=O)cnn12
InChIInChI=1S/C23H25ClN6O3/c1-4-13(2)11-25-19-10-18(27-16-6-5-7-17(33-3)21(16)24)28-22-15(12-26-30(19)22)8-14-9-20(31)29-23(14)32/h5-8,10,12-13,25H,4,9,11H2,1-3H3,(H,27,28)(H,29,31,32)
InChIKeyIVHFHIPPHCOGJM-UHFFFAOYSA-N
XLogP4.02
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-7-(3-methoxyanilino)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127038253
N-(3-methoxyphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 36704623
2-tert-butyl-3-chloro-N-(3-methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 162663332
1-{8-Chloro-[1,2,4]triazolo[4,3-A]pyridin-3-YL}-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 53203133
7-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4865272
(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196583
(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313839
(3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313912
(3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314874
(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58315161
3-[[7-(Cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065608
3-[[7-(Cyclopropylamino)-5-[3-(2-fluoropropan-2-yloxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 123905744

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 77495598) is 3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CCC(C)CNc1cc(Nc2cccc(OC)c2Cl)nc2c(C=C3CC(=O)NC3=O)cnn12.
What is the InChIKey of 3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is IVHFHIPPHCOGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3/c1-4-13(2)11-25-19-10-18(27-16-6-5-7-17(33-3)21(16)24)28-22-15(12-26-30(19)22)8-14-9-20(31)29-23(14)32/h5-8,10,12-13,25H,4,9,11H2,1-3H3,(H,27,28)(H,29,31,32).
What are the key properties of 3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 468.95 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chloro-3-methoxyanilino)-7-(2-methylbutylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 77495598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).