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

C33H43FN6O3 — CID 147902278

IUPAC1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4F)nc4c(C(C)C)cnn34)c2)CC1
InChIInChI=1S/C33H43FN6O3/c1-5-26(41)16-22-9-11-25(12-10-22)29(42)17-23-7-6-8-24(15-23)18-35-32-38-33(43-30-13-14-39(4)20-28(30)34)37-31-27(21(2)3)19-36-40(31)32/h5-8,15,19,21-22,25,28,30H,1,9-14,16-18,20H2,2-4H3,(H,35,37,38)
InChIKeyIEMSENOCFSLPRB-UHFFFAOYSA-N
MW590.74 g/mol
LogP5.34
Rot. Bonds12

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

1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one (PubChem CID 147902278) has the molecular formula C33H43FN6O3 and a molecular weight of 590.74 g/mol. Its IUPAC name is 1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one
PubChem CID147902278
Molecular FormulaC33H43FN6O3
Molecular Weight590.74 g/mol
Exact Mass590.34
IUPAC Name1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4F)nc4c(C(C)C)cnn34)c2)CC1
InChIInChI=1S/C33H43FN6O3/c1-5-26(41)16-22-9-11-25(12-10-22)29(42)17-23-7-6-8-24(15-23)18-35-32-38-33(43-30-13-14-39(4)20-28(30)34)37-31-27(21(2)3)19-36-40(31)32/h5-8,15,19,21-22,25,28,30H,1,9-14,16-18,20H2,2-4H3,(H,35,37,38)
InChIKeyIEMSENOCFSLPRB-UHFFFAOYSA-N
XLogP5.34
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one?
The IUPAC name of 1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one (CID 147902278) is 1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one?
The canonical SMILES for 1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one is C=CC(=O)CC1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4F)nc4c(C(C)C)cnn34)c2)CC1.
What is the InChIKey of 1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one?
The InChIKey is IEMSENOCFSLPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN6O3/c1-5-26(41)16-22-9-11-25(12-10-22)29(42)17-23-7-6-8-24(15-23)18-35-32-38-33(43-30-13-14-39(4)20-28(30)34)37-31-27(21(2)3)19-36-40(31)32/h5-8,15,19,21-22,25,28,30H,1,9-14,16-18,20H2,2-4H3,(H,35,37,38).
What are the key properties of 1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one?
1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one has a molecular weight of 590.74 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-[[[2-(3-fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one is sourced from PubChem (CID 147902278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).