1-[4-[2-[3-[[[2-(3-fluorooxan-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

C32H40FN5O4 — CID 161420015

IUPAC1-[4-[2-[3-[[[2-(3-fluorooxan-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(OC4CCOCC4F)nc4c(C(C)C)cnn34)c2)CC1
InChIInChI=1S/C32H40FN5O4/c1-4-25(39)15-21-8-10-24(11-9-21)28(40)16-22-6-5-7-23(14-22)17-34-31-37-32(42-29-12-13-41-19-27(29)33)36-30-26(20(2)3)18-35-38(30)31/h4-7,14,18,20-21,24,27,29H,1,8-13,15-17,19H2,2-3H3,(H,34,36,37)
InChIKeyVWPIQUHSOQQZFC-UHFFFAOYSA-N
MW577.70 g/mol
LogP5.43
Rot. Bonds12

About 1-[4-[2-[3-[[[2-(3-fluorooxan-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-fluorooxan-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 161420015) has the molecular formula C32H40FN5O4 and a molecular weight of 577.70 g/mol. Its IUPAC name is 1-[4-[2-[3-[[[2-(3-fluorooxan-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-fluorooxan-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 CID161420015
Molecular FormulaC32H40FN5O4
Molecular Weight577.70 g/mol
Exact Mass577.31
IUPAC Name1-[4-[2-[3-[[[2-(3-fluorooxan-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(OC4CCOCC4F)nc4c(C(C)C)cnn34)c2)CC1
InChIInChI=1S/C32H40FN5O4/c1-4-25(39)15-21-8-10-24(11-9-21)28(40)16-22-6-5-7-23(14-22)17-34-31-37-32(42-29-12-13-41-19-27(29)33)36-30-26(20(2)3)18-35-38(30)31/h4-7,14,18,20-21,24,27,29H,1,8-13,15-17,19H2,2-3H3,(H,34,36,37)
InChIKeyVWPIQUHSOQQZFC-UHFFFAOYSA-N
XLogP5.43
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.43
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-fluorooxan-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-fluorooxan-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-fluorooxan-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 161420015) is 1-[4-[2-[3-[[[2-(3-fluorooxan-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-fluorooxan-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-fluorooxan-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(OC4CCOCC4F)nc4c(C(C)C)cnn34)c2)CC1.
What is the InChIKey of 1-[4-[2-[3-[[[2-(3-fluorooxan-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 VWPIQUHSOQQZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O4/c1-4-25(39)15-21-8-10-24(11-9-21)28(40)16-22-6-5-7-23(14-22)17-34-31-37-32(42-29-12-13-41-19-27(29)33)36-30-26(20(2)3)18-35-38(30)31/h4-7,14,18,20-21,24,27,29H,1,8-13,15-17,19H2,2-3H3,(H,34,36,37).
What are the key properties of 1-[4-[2-[3-[[[2-(3-fluorooxan-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-fluorooxan-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 577.70 g/mol, XLogP of 5.43, 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-fluorooxan-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 161420015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).