N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine

C19H16F4N4O2S — CID 71515735

IUPACN-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)cc(F)c1F
InChIInChI=1S/C19H16F4N4O2S/c1-29-16-6-11(20)3-4-13(16)18-15(22)8-25-19(27-18)26-12-5-10(9-30(2,24)28)17(23)14(21)7-12/h3-8,24H,9H2,1-2H3,(H,25,26,27)
InChIKeyPXFUPQJFMDTOBX-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.63
Rot. Bonds6

About N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine

N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine (PubChem CID 71515735) has the molecular formula C19H16F4N4O2S and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
PubChem CID71515735
Molecular FormulaC19H16F4N4O2S
Molecular Weight440.42 g/mol
Exact Mass440.09
IUPAC NameN-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)cc(F)c1F
InChIInChI=1S/C19H16F4N4O2S/c1-29-16-6-11(20)3-4-13(16)18-15(22)8-25-19(27-18)26-12-5-10(9-30(2,24)28)17(23)14(21)7-12/h3-8,24H,9H2,1-2H3,(H,25,26,27)
InChIKeyPXFUPQJFMDTOBX-UHFFFAOYSA-N
XLogP4.63
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-{[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide
CID 25104564
Atuveciclib
CID 121488167
Enitociclib
CID 139593425
4-(3-aminophenyl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 20855152
(rac)-4-{4-Fluoro-2-[(3-fluorobenzyl)oxy]phenyl}-N-{3-[(S-methylsulfonimidoyl)methyl]phenyl}-1,3,5-triazin-2-amine
CID 71618654
4-{4-Fluoro-2-[(2-fluoropyridin-4-yl)methoxy]phenyl}-N-{3-[(methylsulfonyl)-methyl]phenyl}-1,3,5-triazin-2-amine
CID 66576054
Diaryl amine derivative 1
CID 71515733
4-[[4-(2,3-difluoro-6-methoxyphenyl)pyrimidin-2-yl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 145972872
N-(4-fluorophenyl)-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 3234968
2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11582941
4-(4-(4-Methoxyphenyl)pyrimidin-2-ylamino)benzenesulfonamide
CID 11667571
CID 16739512
CID 16739512

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine (CID 71515735) is N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine is [H]N=S(C)(=O)Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)cc(F)c1F.
What is the InChIKey of N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is PXFUPQJFMDTOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2S/c1-29-16-6-11(20)3-4-13(16)18-15(22)8-25-19(27-18)26-12-5-10(9-30(2,24)28)17(23)14(21)7-12/h3-8,24H,9H2,1-2H3,(H,25,26,27).
What are the key properties of N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 440.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 71515735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).