3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide

C20H19F4N5O3S — CID 163881932

IUPAC3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide
SMILESCc1cc(-c2c(OCCCS(N)(=O)=O)nc(N)nc2-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H19F4N5O3S/c1-11-9-13(10-15(27-11)20(22,23)24)16-17(12-3-5-14(21)6-4-12)28-19(25)29-18(16)32-7-2-8-33(26,30)31/h3-6,9-10H,2,7-8H2,1H3,(H2,25,28,29)(H2,26,30,31)
InChIKeyPTZKDFDCWNEZQU-UHFFFAOYSA-N
MW485.46 g/mol
LogP3.31
Rot. Bonds7

About 3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide

3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide (PubChem CID 163881932) has the molecular formula C20H19F4N5O3S and a molecular weight of 485.46 g/mol. Its IUPAC name is 3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide.

Molecular Properties

Compound Name3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide
PubChem CID163881932
Molecular FormulaC20H19F4N5O3S
Molecular Weight485.46 g/mol
Exact Mass485.11
IUPAC Name3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide
SMILESCc1cc(-c2c(OCCCS(N)(=O)=O)nc(N)nc2-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H19F4N5O3S/c1-11-9-13(10-15(27-11)20(22,23)24)16-17(12-3-5-14(21)6-4-12)28-19(25)29-18(16)32-7-2-8-33(26,30)31/h3-6,9-10H,2,7-8H2,1H3,(H2,25,28,29)(H2,26,30,31)
InChIKeyPTZKDFDCWNEZQU-UHFFFAOYSA-N
XLogP3.31
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(methylsulfamoylamino)ethoxy]-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-6-phenylpyrimidin-2-amine
CID 166843238
2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate
CID 175094135
lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
CID 153393409
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-amine
CID 153393430
1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-5-methoxypentan-2-one
CID 163552326
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(1H-imidazol-2-ylmethoxy)pyrimidin-2-amine
CID 153393123
2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-3-methyl-2-pyridinyl]-2-methylpropanoic acid
CID 153393136
2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol
CID 153393451
methyl N-[4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]carbamate
CID 153393248
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-(pyridin-2-ylamino)ethoxy]pyrimidin-2-amine
CID 153393326
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine
CID 166843253
1-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]-2-oxopyridine-3-carboxylic acid
CID 162480886

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide?
The IUPAC name of 3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide (CID 163881932) is 3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide.
What is the SMILES notation for 3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide?
The canonical SMILES for 3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide is Cc1cc(-c2c(OCCCS(N)(=O)=O)nc(N)nc2-c2ccc(F)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide?
The InChIKey is PTZKDFDCWNEZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O3S/c1-11-9-13(10-15(27-11)20(22,23)24)16-17(12-3-5-14(21)6-4-12)28-19(25)29-18(16)32-7-2-8-33(26,30)31/h3-6,9-10H,2,7-8H2,1H3,(H2,25,28,29)(H2,26,30,31).
What are the key properties of 3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide?
3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide has a molecular weight of 485.46 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-(4-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrimidin-4-yl]oxypropane-1-sulfonamide is sourced from PubChem (CID 163881932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).