N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine

C20H17F6N5OS — CID 74763287

IUPACN-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
SMILES[H]N=S(=O)(CCN)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17F6N5OS/c21-13-1-2-15(16(22)8-13)18-17(23)9-29-19(31-18)30-14-6-11(10-33(28,32)4-3-27)5-12(7-14)20(24,25)26/h1-2,5-9,28H,3-4,10,27H2,(H,29,30,31)
InChIKeyXRRZOHQRDSHRLR-UHFFFAOYSA-N
MW489.45 g/mol
LogP4.83
Rot. Bonds7

About N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine

N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine (PubChem CID 74763287) has the molecular formula C20H17F6N5OS and a molecular weight of 489.45 g/mol. Its IUPAC name is N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
PubChem CID74763287
Molecular FormulaC20H17F6N5OS
Molecular Weight489.45 g/mol
Exact Mass489.11
IUPAC NameN-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
SMILES[H]N=S(=O)(CCN)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17F6N5OS/c21-13-1-2-15(16(22)8-13)18-17(23)9-29-19(31-18)30-14-6-11(10-33(28,32)4-3-27)5-12(7-14)20(24,25)26/h1-2,5-9,28H,3-4,10,27H2,(H,29,30,31)
InChIKeyXRRZOHQRDSHRLR-UHFFFAOYSA-N
XLogP4.83
TPSA104.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine (CID 74763287) is N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine is [H]N=S(=O)(CCN)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
The InChIKey is XRRZOHQRDSHRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N5OS/c21-13-1-2-15(16(22)8-13)18-17(23)9-29-19(31-18)30-14-6-11(10-33(28,32)4-3-27)5-12(7-14)20(24,25)26/h1-2,5-9,28H,3-4,10,27H2,(H,29,30,31).
What are the key properties of N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine?
N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine has a molecular weight of 489.45 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-aminoethylsulfonimidoyl)methyl]-5-(trifluoromethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 74763287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).