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

C19H28F2N6O4S — CID 174242848

IUPACN-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCC(C)CC(CO)Nc1nc(CC(C)c2ccc(OC(F)F)nc2)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C19H28F2N6O4S/c1-11(2)7-14(10-28)23-18-24-15(25-19(26-18)27-32(4,29)30)8-12(3)13-5-6-16(22-9-13)31-17(20)21/h5-6,9,11-12,14,17,28H,7-8,10H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyYHRVTGDUNFQYOT-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.40
Rot. Bonds12

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

N-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 174242848) has the molecular formula C19H28F2N6O4S and a molecular weight of 474.53 g/mol. Its IUPAC name is N-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
PubChem CID174242848
Molecular FormulaC19H28F2N6O4S
Molecular Weight474.53 g/mol
Exact Mass474.19
IUPAC NameN-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCC(C)CC(CO)Nc1nc(CC(C)c2ccc(OC(F)F)nc2)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C19H28F2N6O4S/c1-11(2)7-14(10-28)23-18-24-15(25-19(26-18)27-32(4,29)30)8-12(3)13-5-6-16(22-9-13)31-17(20)21/h5-6,9,11-12,14,17,28H,7-8,10H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyYHRVTGDUNFQYOT-UHFFFAOYSA-N
XLogP2.40
TPSA139.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide (CID 174242848) is N-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide is CC(C)CC(CO)Nc1nc(CC(C)c2ccc(OC(F)F)nc2)nc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The InChIKey is YHRVTGDUNFQYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N6O4S/c1-11(2)7-14(10-28)23-18-24-15(25-19(26-18)27-32(4,29)30)8-12(3)13-5-6-16(22-9-13)31-17(20)21/h5-6,9,11-12,14,17,28H,7-8,10H2,1-4H3,(H2,23,24,25,26,27).
What are the key properties of N-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
N-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 474.53 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-(difluoromethoxy)-3-pyridinyl]propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 174242848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).