(E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one

C36H50FN7O3 — CID 158409039

IUPAC(E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one
SMILESCC(C)c1cnn2c(NCc3ccc(F)c(CC(=O)C4CCC(CC(=O)/C=C/CN(C)C)CC4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C36H50FN7O3/c1-24(2)31-23-39-44-34(31)40-36(47-30-14-17-43(5)18-15-30)41-35(44)38-22-26-10-13-32(37)28(19-26)21-33(46)27-11-8-25(9-12-27)20-29(45)7-6-16-42(3)4/h6-7,10,13,19,23-25,27,30H,8-9,11-12,14-18,20-22H2,1-5H3,(H,38,40,41)/b7-6+
InChIKeyGZBJVGHTMANRSF-VOTSOKGWSA-N
MW647.84 g/mol
LogP5.47
Rot. Bonds14

About (E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one

(E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one (PubChem CID 158409039) has the molecular formula C36H50FN7O3 and a molecular weight of 647.84 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one
PubChem CID158409039
Molecular FormulaC36H50FN7O3
Molecular Weight647.84 g/mol
Exact Mass647.40
IUPAC Name(E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one
SMILESCC(C)c1cnn2c(NCc3ccc(F)c(CC(=O)C4CCC(CC(=O)/C=C/CN(C)C)CC4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C36H50FN7O3/c1-24(2)31-23-39-44-34(31)40-36(47-30-14-17-43(5)18-15-30)41-35(44)38-22-26-10-13-32(37)28(19-26)21-33(46)27-11-8-25(9-12-27)20-29(45)7-6-16-42(3)4/h6-7,10,13,19,23-25,27,30H,8-9,11-12,14-18,20-22H2,1-5H3,(H,38,40,41)/b7-6+
InChIKeyGZBJVGHTMANRSF-VOTSOKGWSA-N
XLogP5.47
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one?
The IUPAC name of (E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one (CID 158409039) is (E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one?
The canonical SMILES for (E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one is CC(C)c1cnn2c(NCc3ccc(F)c(CC(=O)C4CCC(CC(=O)/C=C/CN(C)C)CC4)c3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of (E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one?
The InChIKey is GZBJVGHTMANRSF-VOTSOKGWSA-N. The full InChI is InChI=1S/C36H50FN7O3/c1-24(2)31-23-39-44-34(31)40-36(47-30-14-17-43(5)18-15-30)41-35(44)38-22-26-10-13-32(37)28(19-26)21-33(46)27-11-8-25(9-12-27)20-29(45)7-6-16-42(3)4/h6-7,10,13,19,23-25,27,30H,8-9,11-12,14-18,20-22H2,1-5H3,(H,38,40,41)/b7-6+.
What are the key properties of (E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one?
(E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one has a molecular weight of 647.84 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one is sourced from PubChem (CID 158409039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).