2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

C35H40FN9O3S — CID 169186963

IUPAC2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NC4CCC(CS(=O)(=O)NC)CC4)nc4c(C(C)C)cnn34)nccc2c1
InChIInChI=1S/C35H40FN9O3S/c1-21(2)30-19-40-45-32(30)43-34(42-26-11-9-23(10-12-26)20-49(47,48)37-4)44-35(45)39-18-25-7-5-6-8-28(25)31-29-14-13-27(41-33(46)22(3)36)17-24(29)15-16-38-31/h5-8,13-17,19,21,23,26,37H,3,9-12,18,20H2,1-2,4H3,(H,41,46)(H2,39,42,43,44)
InChIKeyDBXKFXUCVNOEIU-UHFFFAOYSA-N
MW685.83 g/mol
LogP6.02
Rot. Bonds12

About 2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 169186963) has the molecular formula C35H40FN9O3S and a molecular weight of 685.83 g/mol. Its IUPAC name is 2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
PubChem CID169186963
Molecular FormulaC35H40FN9O3S
Molecular Weight685.83 g/mol
Exact Mass685.30
IUPAC Name2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NC4CCC(CS(=O)(=O)NC)CC4)nc4c(C(C)C)cnn34)nccc2c1
InChIInChI=1S/C35H40FN9O3S/c1-21(2)30-19-40-45-32(30)43-34(42-26-11-9-23(10-12-26)20-49(47,48)37-4)44-35(45)39-18-25-7-5-6-8-28(25)31-29-14-13-27(41-33(46)22(3)36)17-24(29)15-16-38-31/h5-8,13-17,19,21,23,26,37H,3,9-12,18,20H2,1-2,4H3,(H,41,46)(H2,39,42,43,44)
InChIKeyDBXKFXUCVNOEIU-UHFFFAOYSA-N
XLogP6.02
TPSA155.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (CID 169186963) is 2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NC4CCC(CS(=O)(=O)NC)CC4)nc4c(C(C)C)cnn34)nccc2c1.
What is the InChIKey of 2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
The InChIKey is DBXKFXUCVNOEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN9O3S/c1-21(2)30-19-40-45-32(30)43-34(42-26-11-9-23(10-12-26)20-49(47,48)37-4)44-35(45)39-18-25-7-5-6-8-28(25)31-29-14-13-27(41-33(46)22(3)36)17-24(29)15-16-38-31/h5-8,13-17,19,21,23,26,37H,3,9-12,18,20H2,1-2,4H3,(H,41,46)(H2,39,42,43,44).
What are the key properties of 2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?
2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide has a molecular weight of 685.83 g/mol, XLogP of 6.02, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[2-[[[2-[[4-(methylsulfamoylmethyl)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 169186963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).