1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone

C29H39N7O4S — CID 158154422

IUPAC1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone
SMILESC=CS(=O)(=O)N1CCCCC1C(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C29H39N7O4S/c1-4-41(38,39)35-13-6-5-10-25(35)26(37)17-21-8-7-9-22(16-21)18-30-29-34-28(32-23-11-14-40-15-12-23)33-27-24(20(2)3)19-31-36(27)29/h4,7-9,16,19-20,23,25H,1,5-6,10-15,17-18H2,2-3H3,(H2,30,32,33,34)
InChIKeySDGILXJQWYYFQF-UHFFFAOYSA-N
MW581.74 g/mol
LogP3.89
Rot. Bonds11

About 1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone

1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone (PubChem CID 158154422) has the molecular formula C29H39N7O4S and a molecular weight of 581.74 g/mol. Its IUPAC name is 1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone
PubChem CID158154422
Molecular FormulaC29H39N7O4S
Molecular Weight581.74 g/mol
Exact Mass581.28
IUPAC Name1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone
SMILESC=CS(=O)(=O)N1CCCCC1C(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C29H39N7O4S/c1-4-41(38,39)35-13-6-5-10-25(35)26(37)17-21-8-7-9-22(16-21)18-30-29-34-28(32-23-11-14-40-15-12-23)33-27-24(20(2)3)19-31-36(27)29/h4,7-9,16,19-20,23,25H,1,5-6,10-15,17-18H2,2-3H3,(H2,30,32,33,34)
InChIKeySDGILXJQWYYFQF-UHFFFAOYSA-N
XLogP3.89
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone (CID 158154422) is 1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone is C=CS(=O)(=O)N1CCCCC1C(=O)Cc1cccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of 1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone?
The InChIKey is SDGILXJQWYYFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4S/c1-4-41(38,39)35-13-6-5-10-25(35)26(37)17-21-8-7-9-22(16-21)18-30-29-34-28(32-23-11-14-40-15-12-23)33-27-24(20(2)3)19-31-36(27)29/h4,7-9,16,19-20,23,25H,1,5-6,10-15,17-18H2,2-3H3,(H2,30,32,33,34).
What are the key properties of 1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone?
1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone has a molecular weight of 581.74 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethenylsulfonylpiperidin-2-yl)-2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 158154422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).