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

C20H30FN5O4S — CID 171522413

IUPACN-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCOc1ccc([C@H](C)Cc2nc(N[C@@H](CO)CC(C)C)nc(NS(C)(=O)=O)n2)c(F)c1
InChIInChI=1S/C20H30FN5O4S/c1-12(2)8-14(11-27)22-19-23-18(24-20(25-19)26-31(5,28)29)9-13(3)16-7-6-15(30-4)10-17(16)21/h6-7,10,12-14,27H,8-9,11H2,1-5H3,(H2,22,23,24,25,26)/t13-,14-/m1/s1
InChIKeyKNSZYCPMEMCZOI-ZIAGYGMSSA-N
MW455.56 g/mol
LogP2.56
Rot. Bonds11

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

N-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 171522413) has the molecular formula C20H30FN5O4S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
PubChem CID171522413
Molecular FormulaC20H30FN5O4S
Molecular Weight455.56 g/mol
Exact Mass455.20
IUPAC NameN-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCOc1ccc([C@H](C)Cc2nc(N[C@@H](CO)CC(C)C)nc(NS(C)(=O)=O)n2)c(F)c1
InChIInChI=1S/C20H30FN5O4S/c1-12(2)8-14(11-27)22-19-23-18(24-20(25-19)26-31(5,28)29)9-13(3)16-7-6-15(30-4)10-17(16)21/h6-7,10,12-14,27H,8-9,11H2,1-5H3,(H2,22,23,24,25,26)/t13-,14-/m1/s1
InChIKeyKNSZYCPMEMCZOI-ZIAGYGMSSA-N
XLogP2.56
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide (CID 171522413) is N-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)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-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide is COc1ccc([C@H](C)Cc2nc(N[C@@H](CO)CC(C)C)nc(NS(C)(=O)=O)n2)c(F)c1.
What is the InChIKey of N-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The InChIKey is KNSZYCPMEMCZOI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H30FN5O4S/c1-12(2)8-14(11-27)22-19-23-18(24-20(25-19)26-31(5,28)29)9-13(3)16-7-6-15(30-4)10-17(16)21/h6-7,10,12-14,27H,8-9,11H2,1-5H3,(H2,22,23,24,25,26)/t13-,14-/m1/s1.
What are the key properties of N-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
N-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)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 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-(2-fluoro-4-methoxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 171522413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).