(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C19H23N7O3 — CID 58196531

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(O)CC4)nc23)C(=O)N1
InChIInChI=1S/C19H23N7O3/c27-14-5-3-12(4-6-14)21-18-24-16-11(7-10-8-15(28)23-17(10)29)9-20-26(16)19(25-18)22-13-1-2-13/h7,9,12-14,27H,1-6,8H2,(H,23,28,29)(H2,21,22,24,25)/b10-7+
InChIKeyCLDRWPDWMUVWCQ-JXMROGBWSA-N
MW397.44 g/mol
LogP0.84
Rot. Bonds5

About (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196531) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196531
Molecular FormulaC19H23N7O3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(O)CC4)nc23)C(=O)N1
InChIInChI=1S/C19H23N7O3/c27-14-5-3-12(4-6-14)21-18-24-16-11(7-10-8-15(28)23-17(10)29)9-20-26(16)19(25-18)22-13-1-2-13/h7,9,12-14,27H,1-6,8H2,(H,23,28,29)(H2,21,22,24,25)/b10-7+
InChIKeyCLDRWPDWMUVWCQ-JXMROGBWSA-N
XLogP0.84
TPSA133.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196531) is (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)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-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(O)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is CLDRWPDWMUVWCQ-JXMROGBWSA-N. The full InChI is InChI=1S/C19H23N7O3/c27-14-5-3-12(4-6-14)21-18-24-16-11(7-10-8-15(28)23-17(10)29)9-20-26(16)19(25-18)22-13-1-2-13/h7,9,12-14,27H,1-6,8H2,(H,23,28,29)(H2,21,22,24,25)/b10-7+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 397.44 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).