1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one

C30H38FN7O3 — CID 157303922

IUPAC1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1C(=O)Cc1ccc(F)c(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C30H38FN7O3/c1-4-27(40)37-12-6-5-7-25(37)26(39)16-20-8-9-24(31)21(15-20)17-32-30-36-29(34-22-10-13-41-14-11-22)35-28-23(19(2)3)18-33-38(28)30/h4,8-9,15,18-19,22,25H,1,5-7,10-14,16-17H2,2-3H3,(H2,32,34,35,36)
InChIKeyBCFLOZBLHAATGA-UHFFFAOYSA-N
MW563.68 g/mol
LogP4.27
Rot. Bonds10

About 1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one

1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 157303922) has the molecular formula C30H38FN7O3 and a molecular weight of 563.68 g/mol. Its IUPAC name is 1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID157303922
Molecular FormulaC30H38FN7O3
Molecular Weight563.68 g/mol
Exact Mass563.30
IUPAC Name1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1C(=O)Cc1ccc(F)c(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C30H38FN7O3/c1-4-27(40)37-12-6-5-7-25(37)26(39)16-20-8-9-24(31)21(15-20)17-32-30-36-29(34-22-10-13-41-14-11-22)35-28-23(19(2)3)18-33-38(28)30/h4,8-9,15,18-19,22,25H,1,5-7,10-14,16-17H2,2-3H3,(H2,32,34,35,36)
InChIKeyBCFLOZBLHAATGA-UHFFFAOYSA-N
XLogP4.27
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one (CID 157303922) is 1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC1C(=O)Cc1ccc(F)c(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of 1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BCFLOZBLHAATGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7O3/c1-4-27(40)37-12-6-5-7-25(37)26(39)16-20-8-9-24(31)21(15-20)17-32-30-36-29(34-22-10-13-41-14-11-22)35-28-23(19(2)3)18-33-38(28)30/h4,8-9,15,18-19,22,25H,1,5-7,10-14,16-17H2,2-3H3,(H2,32,34,35,36).
What are the key properties of 1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one?
1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 563.68 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157303922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).