N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide

C20H30FN5O4S — CID 171522364

IUPACN-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCC(C)C[C@H](CO)Nc1nc(CC(C)c2ccc(CO)c(F)c2)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C20H30FN5O4S/c1-12(2)7-16(11-28)22-19-23-18(24-20(25-19)26-31(4,29)30)8-13(3)14-5-6-15(10-27)17(21)9-14/h5-6,9,12-13,16,27-28H,7-8,10-11H2,1-4H3,(H2,22,23,24,25,26)/t13?,16-/m1/s1
InChIKeyGRKSSPVOWRRQPS-FQNRMIAFSA-N
MW455.56 g/mol
LogP2.04
Rot. Bonds11

About N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide

N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 171522364) has the molecular formula C20H30FN5O4S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
PubChem CID171522364
Molecular FormulaC20H30FN5O4S
Molecular Weight455.56 g/mol
Exact Mass455.20
IUPAC NameN-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCC(C)C[C@H](CO)Nc1nc(CC(C)c2ccc(CO)c(F)c2)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C20H30FN5O4S/c1-12(2)7-16(11-28)22-19-23-18(24-20(25-19)26-31(4,29)30)8-13(3)14-5-6-15(10-27)17(21)9-14/h5-6,9,12-13,16,27-28H,7-8,10-11H2,1-4H3,(H2,22,23,24,25,26)/t13?,16-/m1/s1
InChIKeyGRKSSPVOWRRQPS-FQNRMIAFSA-N
XLogP2.04
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide (CID 171522364) is N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide is CC(C)C[C@H](CO)Nc1nc(CC(C)c2ccc(CO)c(F)c2)nc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The InChIKey is GRKSSPVOWRRQPS-FQNRMIAFSA-N. The full InChI is InChI=1S/C20H30FN5O4S/c1-12(2)7-16(11-28)22-19-23-18(24-20(25-19)26-31(4,29)30)8-13(3)14-5-6-15(10-27)17(21)9-14/h5-6,9,12-13,16,27-28H,7-8,10-11H2,1-4H3,(H2,22,23,24,25,26)/t13?,16-/m1/s1.
What are the key properties of N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 2.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 171522364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).