(E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one

C34H47FN8O3 — CID 162202293

IUPAC(E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one
SMILESCC(C)c1cnn2c(NCc3ccc(F)c(CC(=O)C4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C34H47FN8O3/c1-23(2)28-21-37-43-32(28)38-34(46-27-12-16-41(5)17-13-27)39-33(43)36-20-24-10-11-29(35)26(18-24)19-30(44)25-8-6-15-42(22-25)31(45)9-7-14-40(3)4/h7,9-11,18,21,23,25,27H,6,8,12-17,19-20,22H2,1-5H3,(H,36,38,39)/b9-7+
InChIKeyZRTAOXXDUIMJOD-VQHVLOKHSA-N
MW634.80 g/mol
LogP3.94
Rot. Bonds12

About (E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one (PubChem CID 162202293) has the molecular formula C34H47FN8O3 and a molecular weight of 634.80 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one
PubChem CID162202293
Molecular FormulaC34H47FN8O3
Molecular Weight634.80 g/mol
Exact Mass634.38
IUPAC Name(E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one
SMILESCC(C)c1cnn2c(NCc3ccc(F)c(CC(=O)C4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12
InChIInChI=1S/C34H47FN8O3/c1-23(2)28-21-37-43-32(28)38-34(46-27-12-16-41(5)17-13-27)39-33(43)36-20-24-10-11-29(35)26(18-24)19-30(44)25-8-6-15-42(22-25)31(45)9-7-14-40(3)4/h7,9-11,18,21,23,25,27H,6,8,12-17,19-20,22H2,1-5H3,(H,36,38,39)/b9-7+
InChIKeyZRTAOXXDUIMJOD-VQHVLOKHSA-N
XLogP3.94
TPSA108.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one (CID 162202293) is (E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one is CC(C)c1cnn2c(NCc3ccc(F)c(CC(=O)C4CCCN(C(=O)/C=C/CN(C)C)C4)c3)nc(OC3CCN(C)CC3)nc12.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one?
The InChIKey is ZRTAOXXDUIMJOD-VQHVLOKHSA-N. The full InChI is InChI=1S/C34H47FN8O3/c1-23(2)28-21-37-43-32(28)38-34(46-27-12-16-41(5)17-13-27)39-33(43)36-20-24-10-11-29(35)26(18-24)19-30(44)25-8-6-15-42(22-25)31(45)9-7-14-40(3)4/h7,9-11,18,21,23,25,27H,6,8,12-17,19-20,22H2,1-5H3,(H,36,38,39)/b9-7+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one has a molecular weight of 634.80 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[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]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 162202293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).