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

C20H29F2N5O3S — CID 171522542

IUPACN-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-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)(C)c2ccc(F)cc2F)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C20H29F2N5O3S/c1-12(2)8-14(11-28)23-18-24-17(25-19(26-18)27-31(5,29)30)10-20(3,4)15-7-6-13(21)9-16(15)22/h6-7,9,12,14,28H,8,10-11H2,1-5H3,(H2,23,24,25,26,27)/t14-/m1/s1
InChIKeyXIGUIVWPXBZSCT-CQSZACIVSA-N
MW457.55 g/mol
LogP2.86
Rot. Bonds10

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

N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 171522542) has the molecular formula C20H29F2N5O3S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
PubChem CID171522542
Molecular FormulaC20H29F2N5O3S
Molecular Weight457.55 g/mol
Exact Mass457.20
IUPAC NameN-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-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)(C)c2ccc(F)cc2F)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C20H29F2N5O3S/c1-12(2)8-14(11-28)23-18-24-17(25-19(26-18)27-31(5,29)30)10-20(3,4)15-7-6-13(21)9-16(15)22/h6-7,9,12,14,28H,8,10-11H2,1-5H3,(H2,23,24,25,26,27)/t14-/m1/s1
InChIKeyXIGUIVWPXBZSCT-CQSZACIVSA-N
XLogP2.86
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide with MolForge

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Related Compounds

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-[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-[(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-[(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-[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-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522520
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-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 174242917
N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522466
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
N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(4-methoxyphenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522482

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The IUPAC name of 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) is N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-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-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-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)(C)c2ccc(F)cc2F)nc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The InChIKey is XIGUIVWPXBZSCT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29F2N5O3S/c1-12(2)8-14(11-28)23-18-24-17(25-19(26-18)27-31(5,29)30)10-20(3,4)15-7-6-13(21)9-16(15)22/h6-7,9,12,14,28H,8,10-11H2,1-5H3,(H2,23,24,25,26,27)/t14-/m1/s1.
What are the key properties of N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 457.55 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 171522542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).