(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C26H31FN8O2 — CID 58196450

IUPAC(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)C1CCC(Nc2nc(NCCc3cccc(F)c3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C26H31FN8O2/c1-34(2)21-8-6-20(7-9-21)30-25-32-23-18(13-17-14-22(36)31-24(17)37)15-29-35(23)26(33-25)28-11-10-16-4-3-5-19(27)12-16/h3-5,12-13,15,20-21H,6-11,14H2,1-2H3,(H,31,36,37)(H2,28,30,32,33)/b17-13+
InChIKeyLPMRUGHKQKUMMG-GHRIWEEISA-N
MW506.59 g/mol
LogP2.63
Rot. Bonds8

About (3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196450) has the molecular formula C26H31FN8O2 and a molecular weight of 506.59 g/mol. Its IUPAC name is (3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196450
Molecular FormulaC26H31FN8O2
Molecular Weight506.59 g/mol
Exact Mass506.26
IUPAC Name(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)C1CCC(Nc2nc(NCCc3cccc(F)c3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C26H31FN8O2/c1-34(2)21-8-6-20(7-9-21)30-25-32-23-18(13-17-14-22(36)31-24(17)37)15-29-35(23)26(33-25)28-11-10-16-4-3-5-19(27)12-16/h3-5,12-13,15,20-21H,6-11,14H2,1-2H3,(H,31,36,37)(H2,28,30,32,33)/b17-13+
InChIKeyLPMRUGHKQKUMMG-GHRIWEEISA-N
XLogP2.63
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196450) is (3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CN(C)C1CCC(Nc2nc(NCCc3cccc(F)c3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.
What is the InChIKey of (3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is LPMRUGHKQKUMMG-GHRIWEEISA-N. The full InChI is InChI=1S/C26H31FN8O2/c1-34(2)21-8-6-20(7-9-21)30-25-32-23-18(13-17-14-22(36)31-24(17)37)15-29-35(23)26(33-25)28-11-10-16-4-3-5-19(27)12-16/h3-5,12-13,15,20-21H,6-11,14H2,1-2H3,(H,31,36,37)(H2,28,30,32,33)/b17-13+.
What are the key properties of (3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 506.59 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).