(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C27H26N8O3 — CID 58196581

IUPAC(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NC(c4ccccc4)N4CCOCC4)nc23)C(=O)N1
InChIInChI=1S/C27H26N8O3/c36-22-16-19(25(37)30-22)15-20-17-28-35-24(20)32-26(33-27(35)29-21-9-5-2-6-10-21)31-23(18-7-3-1-4-8-18)34-11-13-38-14-12-34/h1-10,15,17,23H,11-14,16H2,(H,30,36,37)(H2,29,31,32,33)/b19-15+
InChIKeyUSNYFVWSWHWYCK-XDJHFCHBSA-N
MW510.56 g/mol
LogP2.74
Rot. Bonds7

About (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196581) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196581
Molecular FormulaC27H26N8O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NC(c4ccccc4)N4CCOCC4)nc23)C(=O)N1
InChIInChI=1S/C27H26N8O3/c36-22-16-19(25(37)30-22)15-20-17-28-35-24(20)32-26(33-27(35)29-21-9-5-2-6-10-21)31-23(18-7-3-1-4-8-18)34-11-13-38-14-12-34/h1-10,15,17,23H,11-14,16H2,(H,30,36,37)(H2,29,31,32,33)/b19-15+
InChIKeyUSNYFVWSWHWYCK-XDJHFCHBSA-N
XLogP2.74
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196581) is (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NC(c4ccccc4)N4CCOCC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is USNYFVWSWHWYCK-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H26N8O3/c36-22-16-19(25(37)30-22)15-20-17-28-35-24(20)32-26(33-27(35)29-21-9-5-2-6-10-21)31-23(18-7-3-1-4-8-18)34-11-13-38-14-12-34/h1-10,15,17,23H,11-14,16H2,(H,30,36,37)(H2,29,31,32,33)/b19-15+.
What are the key properties of (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 510.56 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).