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

C20H30FN5O3S — CID 171522520

IUPACN-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCCC(Cc1nc(N[C@@H](CO)CC(C)C)nc(NS(C)(=O)=O)n1)c1ccccc1F
InChIInChI=1S/C20H30FN5O3S/c1-5-14(16-8-6-7-9-17(16)21)11-18-23-19(22-15(12-27)10-13(2)3)25-20(24-18)26-30(4,28)29/h6-9,13-15,27H,5,10-12H2,1-4H3,(H2,22,23,24,25,26)/t14?,15-/m1/s1
InChIKeyAEXUOXSFGKQGCR-YSSOQSIOSA-N
MW439.56 g/mol
LogP2.94
Rot. Bonds11

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

N-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 171522520) has the molecular formula C20H30FN5O3S and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
PubChem CID171522520
Molecular FormulaC20H30FN5O3S
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC NameN-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCCC(Cc1nc(N[C@@H](CO)CC(C)C)nc(NS(C)(=O)=O)n1)c1ccccc1F
InChIInChI=1S/C20H30FN5O3S/c1-5-14(16-8-6-7-9-17(16)21)11-18-23-19(22-15(12-27)10-13(2)3)25-20(24-18)26-30(4,28)29/h6-9,13-15,27H,5,10-12H2,1-4H3,(H2,22,23,24,25,26)/t14?,15-/m1/s1
InChIKeyAEXUOXSFGKQGCR-YSSOQSIOSA-N
XLogP2.94
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522568
N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 174242745
N-[4-[2-(2,6-difluorophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522404
N-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 174242917
N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
CID 174242845
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
N-[4-[2-(4-fluoro-2-hydroxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522419
N-[4-[(2S)-2-(2-fluoro-4-pyridinyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522478
N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(4-methoxyphenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522482
N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide
CID 174242854
N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522542
N-[4-[2-(1,3-benzodioxol-5-yl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 174242905

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide (CID 171522520) is N-[4-[2-(2-fluorophenyl)butyl]-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-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide is CCC(Cc1nc(N[C@@H](CO)CC(C)C)nc(NS(C)(=O)=O)n1)c1ccccc1F.
What is the InChIKey of N-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The InChIKey is AEXUOXSFGKQGCR-YSSOQSIOSA-N. The full InChI is InChI=1S/C20H30FN5O3S/c1-5-14(16-8-6-7-9-17(16)21)11-18-23-19(22-15(12-27)10-13(2)3)25-20(24-18)26-30(4,28)29/h6-9,13-15,27H,5,10-12H2,1-4H3,(H2,22,23,24,25,26)/t14?,15-/m1/s1.
What are the key properties of N-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
N-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 439.56 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 171522520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).