(3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H22ClN7O2 — CID 58314885

IUPAC(3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CCNCC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C22H22ClN7O2/c23-15-2-1-3-17(10-15)26-18-11-19(27-16-4-6-24-7-5-16)30-21(28-18)14(12-25-30)8-13-9-20(31)29-22(13)32/h1-3,8,10-12,16,24,27H,4-7,9H2,(H,26,28)(H,29,31,32)/b13-8+
InChIKeySYLZDQYOQROKSJ-MDWZMJQESA-N
MW451.92 g/mol
LogP2.72
Rot. Bonds5

About (3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314885) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314885
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name(3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CCNCC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C22H22ClN7O2/c23-15-2-1-3-17(10-15)26-18-11-19(27-16-4-6-24-7-5-16)30-21(28-18)14(12-25-30)8-13-9-20(31)29-22(13)32/h1-3,8,10-12,16,24,27H,4-7,9H2,(H,26,28)(H,29,31,32)/b13-8+
InChIKeySYLZDQYOQROKSJ-MDWZMJQESA-N
XLogP2.72
TPSA112.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314403
(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196433
tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 58313749
(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196628
(3E)-3-[[5-(3-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196474
3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065634
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196436
3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651
(3E)-3-[[5-(3-chloroanilino)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314443
(3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 148922033
3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065632
(3E)-3-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314501

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314885) is (3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CCNCC4)cc(Nc4cccc(Cl)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is SYLZDQYOQROKSJ-MDWZMJQESA-N. The full InChI is InChI=1S/C22H22ClN7O2/c23-15-2-1-3-17(10-15)26-18-11-19(27-16-4-6-24-7-5-16)30-21(28-18)14(12-25-30)8-13-9-20(31)29-22(13)32/h1-3,8,10-12,16,24,27H,4-7,9H2,(H,26,28)(H,29,31,32)/b13-8+.
What are the key properties of (3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 451.92 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).