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

C26H30N8O2 — CID 58314728

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCN1CCN(c2ccc(Nc3cc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)cc2)CC1
InChIInChI=1S/C26H30N8O2/c1-2-32-9-11-33(12-10-32)21-7-5-19(6-8-21)28-22-15-23(29-20-3-4-20)34-25(30-22)18(16-27-34)13-17-14-24(35)31-26(17)36/h5-8,13,15-16,20,29H,2-4,9-12,14H2,1H3,(H,28,30)(H,31,35,36)/b17-13+
InChIKeyNJKPQNYAMDEWMH-GHRIWEEISA-N
MW486.58 g/mol
LogP2.62
Rot. Bonds7

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

(3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314728) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314728
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCN1CCN(c2ccc(Nc3cc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)cc2)CC1
InChIInChI=1S/C26H30N8O2/c1-2-32-9-11-33(12-10-32)21-7-5-19(6-8-21)28-22-15-23(29-20-3-4-20)34-25(30-22)18(16-27-34)13-17-14-24(35)31-26(17)36/h5-8,13,15-16,20,29H,2-4,9-12,14H2,1H3,(H,28,30)(H,31,35,36)/b17-13+
InChIKeyNJKPQNYAMDEWMH-GHRIWEEISA-N
XLogP2.62
TPSA106.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.62
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

3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651
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-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196474
(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196433
3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67051913
(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-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196608
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196436
(3E)-3-[[7-(cyclopropylamino)-5-[(5-imidazol-1-yl-2-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313779
(3E)-3-[[5-(2-chloro-4-pyrazol-1-ylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58315028
ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
CID 58313848
3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065718

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314728) is (3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CCN1CCN(c2ccc(Nc3cc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)cc2)CC1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is NJKPQNYAMDEWMH-GHRIWEEISA-N. The full InChI is InChI=1S/C26H30N8O2/c1-2-32-9-11-33(12-10-32)21-7-5-19(6-8-21)28-22-15-23(29-20-3-4-20)34-25(30-22)18(16-27-34)13-17-14-24(35)31-26(17)36/h5-8,13,15-16,20,29H,2-4,9-12,14H2,1H3,(H,28,30)(H,31,35,36)/b17-13+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 486.58 g/mol, XLogP of 2.62, 7 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-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).