5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine

C20H15F2N3OS — CID 121284309

IUPAC5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
SMILESCSCc1cccc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1
InChIInChI=1S/C20H15F2N3OS/c1-27-11-12-3-2-4-13(9-12)24-20-23-10-17(22)18(25-20)15-5-6-16(21)14-7-8-26-19(14)15/h2-10H,11H2,1H3,(H,23,24,25)
InChIKeyRWWZEYUFPBLFMO-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.77
Rot. Bonds5

About 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine

5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 121284309) has the molecular formula C20H15F2N3OS and a molecular weight of 383.42 g/mol. Its IUPAC name is 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
PubChem CID121284309
Molecular FormulaC20H15F2N3OS
Molecular Weight383.42 g/mol
Exact Mass383.09
IUPAC Name5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine
SMILESCSCc1cccc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1
InChIInChI=1S/C20H15F2N3OS/c1-27-11-12-3-2-4-13(9-12)24-20-23-10-17(22)18(25-20)15-5-6-16(21)14-7-8-26-19(14)15/h2-10H,11H2,1H3,(H,23,24,25)
InChIKeyRWWZEYUFPBLFMO-UHFFFAOYSA-N
XLogP5.77
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine
CID 145063645
[[3-[[5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 121290164
5-fluoro-4-(5-fluoro-3,4-dihydro-2H-chromen-8-yl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 71515671
N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
CID 144552718
4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-fluoro-N-[3-(methylsulfonylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 89445452
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 86729616
2-[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methylsulfonyl]ethanol
CID 71509029
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[4-(methylsulfonylmethyl)-2-pyridinyl]pyridin-2-amine
CID 118367659
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102299
8-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-7-chloro-N-[3-(methylsulfanylmethyl)phenyl]quinazolin-2-amine
CID 169088963
N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102472

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine (CID 121284309) is 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine is CSCc1cccc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1.
What is the InChIKey of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is RWWZEYUFPBLFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS/c1-27-11-12-3-2-4-13(9-12)24-20-23-10-17(22)18(25-20)15-5-6-16(21)14-7-8-26-19(14)15/h2-10H,11H2,1H3,(H,23,24,25).
What are the key properties of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine?
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 383.42 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 121284309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).