1-[4-[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]cyclohexyl]but-3-en-2-one

C32H41FN6O3 — CID 158553581

IUPAC1-[4-[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]cyclohexyl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC(C(=O)Cc2ccc(F)c(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)CC1
InChIInChI=1S/C32H41FN6O3/c1-4-26(40)16-21-5-8-23(9-6-21)29(41)17-22-7-10-28(33)24(15-22)18-34-32-38-31(36-25-11-13-42-14-12-25)37-30-27(20(2)3)19-35-39(30)32/h4,7,10,15,19-21,23,25H,1,5-6,8-9,11-14,16-18H2,2-3H3,(H2,34,36,37,38)
InChIKeyHPZYQFWJJIAEDB-UHFFFAOYSA-N
MW576.72 g/mol
LogP5.65
Rot. Bonds12

About 1-[4-[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]cyclohexyl]but-3-en-2-one

1-[4-[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]cyclohexyl]but-3-en-2-one (PubChem CID 158553581) has the molecular formula C32H41FN6O3 and a molecular weight of 576.72 g/mol. Its IUPAC name is 1-[4-[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]cyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-[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]cyclohexyl]but-3-en-2-one
PubChem CID158553581
Molecular FormulaC32H41FN6O3
Molecular Weight576.72 g/mol
Exact Mass576.32
IUPAC Name1-[4-[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]cyclohexyl]but-3-en-2-one
SMILESC=CC(=O)CC1CCC(C(=O)Cc2ccc(F)c(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)CC1
InChIInChI=1S/C32H41FN6O3/c1-4-26(40)16-21-5-8-23(9-6-21)29(41)17-22-7-10-28(33)24(15-22)18-34-32-38-31(36-25-11-13-42-14-12-25)37-30-27(20(2)3)19-35-39(30)32/h4,7,10,15,19-21,23,25H,1,5-6,8-9,11-14,16-18H2,2-3H3,(H2,34,36,37,38)
InChIKeyHPZYQFWJJIAEDB-UHFFFAOYSA-N
XLogP5.65
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[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]cyclohexyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[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]cyclohexyl]but-3-en-2-one?
The IUPAC name of 1-[4-[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]cyclohexyl]but-3-en-2-one (CID 158553581) is 1-[4-[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]cyclohexyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-[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]cyclohexyl]but-3-en-2-one?
The canonical SMILES for 1-[4-[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]cyclohexyl]but-3-en-2-one is C=CC(=O)CC1CCC(C(=O)Cc2ccc(F)c(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)CC1.
What is the InChIKey of 1-[4-[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]cyclohexyl]but-3-en-2-one?
The InChIKey is HPZYQFWJJIAEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O3/c1-4-26(40)16-21-5-8-23(9-6-21)29(41)17-22-7-10-28(33)24(15-22)18-34-32-38-31(36-25-11-13-42-14-12-25)37-30-27(20(2)3)19-35-39(30)32/h4,7,10,15,19-21,23,25H,1,5-6,8-9,11-14,16-18H2,2-3H3,(H2,34,36,37,38).
What are the key properties of 1-[4-[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]cyclohexyl]but-3-en-2-one?
1-[4-[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]cyclohexyl]but-3-en-2-one has a molecular weight of 576.72 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[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]cyclohexyl]but-3-en-2-one is sourced from PubChem (CID 158553581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).