(3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C24H25N7O3 — CID 58314631

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(N5CCOCC5)cc4)nc23)C(=O)N1
InChIInChI=1S/C24H25N7O3/c32-22-12-15(24(33)29-22)11-16-14-25-31-21(27-18-1-2-18)13-20(28-23(16)31)26-17-3-5-19(6-4-17)30-7-9-34-10-8-30/h3-6,11,13-14,18,27H,1-2,7-10,12H2,(H,26,28)(H,29,32,33)/b15-11+
InChIKeyAJGSYVOJPLIUNA-RVDMUPIBSA-N
MW459.51 g/mol
LogP2.31
Rot. Bonds6

About (3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314631) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314631
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(N5CCOCC5)cc4)nc23)C(=O)N1
InChIInChI=1S/C24H25N7O3/c32-22-12-15(24(33)29-22)11-16-14-25-31-21(27-18-1-2-18)13-20(28-23(16)31)26-17-3-5-19(6-4-17)30-7-9-34-10-8-30/h3-6,11,13-14,18,27H,1-2,7-10,12H2,(H,26,28)(H,29,32,33)/b15-11+
InChIKeyAJGSYVOJPLIUNA-RVDMUPIBSA-N
XLogP2.31
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377848
N4,N4-diethyl-1-methyl-N5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-4,5-dicarboxamide
CID 57377851
N4,N4,1-trimethyl-N5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-4,5-dicarboxamide
CID 57377852
N4-ethyl-N4,1-dimethyl-N5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-4,5-dicarboxamide
CID 57377853
N4-cyclopropyl-N4,1-dimethyl-N5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-4,5-dicarboxamide
CID 57378068
2-methyl-4-(morpholine-4-carbonyl)-2H-pyrazole-3-carboxylic acid [2-(ethyl-methyl-amino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 57378181
4-N-cyclopropyl-1-methyl-5-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-4,5-dicarboxamide
CID 67959667
2-Methyl-4-(morpholine-4-carbonyl)-2H-pyrazole-3-carboxylic acid [2-(cyclopropyl-methyl-amino)-[1,2,4]triazolo[1,5-a]pyridine-7-yl]-amide
CID 67968025
US10774086, Example 44
CID 134551768
N-(2-fluoro-4-morpholin-4-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166626196
N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-5-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166630990
N-(2-methyl-4-morpholin-4-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166634893

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314631) is (3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(N5CCOCC5)cc4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is AJGSYVOJPLIUNA-RVDMUPIBSA-N. The full InChI is InChI=1S/C24H25N7O3/c32-22-12-15(24(33)29-22)11-16-14-25-31-21(27-18-1-2-18)13-20(28-23(16)31)26-17-3-5-19(6-4-17)30-7-9-34-10-8-30/h3-6,11,13-14,18,27H,1-2,7-10,12H2,(H,26,28)(H,29,32,33)/b15-11+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 459.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-(4-morpholin-4-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).