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

C25H22F2N4O2S — CID 71515669

IUPAC5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1
InChIInChI=1S/C25H22F2N4O2S/c1-34(28,32)16-18-8-5-9-20(12-18)30-25-29-14-22(27)24(31-25)21-11-10-19(26)13-23(21)33-15-17-6-3-2-4-7-17/h2-14,28H,15-16H2,1H3,(H,29,30,31)
InChIKeyIPAXTZAGMDYSHM-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.92
Rot. Bonds8

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

5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 71515669) has the molecular formula C25H22F2N4O2S and a molecular weight of 480.54 g/mol. Its IUPAC name is 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
PubChem CID71515669
Molecular FormulaC25H22F2N4O2S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1
InChIInChI=1S/C25H22F2N4O2S/c1-34(28,32)16-18-8-5-9-20(12-18)30-25-29-14-22(27)24(31-25)21-11-10-19(26)13-23(21)33-15-17-6-3-2-4-7-17/h2-14,28H,15-16H2,1H3,(H,29,30,31)
InChIKeyIPAXTZAGMDYSHM-UHFFFAOYSA-N
XLogP5.92
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.92
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
1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
(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
N-(3-Fluoro-4-{[2-({3-[(Methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-Yl]oxy}phenyl)-N'-(4-Fluorophenyl)cyclopropane-1,1-Dicarboxamide
CID 78673838
Diaryl amine derivative 1
CID 71515733
2,2,2-trifluoro-N-[3-(2-methylphenoxy)phenyl]-N-(pyrimidin-5-ylmethyl)ethanesulfonamide
CID 11582941
CID 16739512
CID 16739512
(16E)-11-methoxy-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739742
(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739835
(16E)-11-(2-ethylsulfonylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739901

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine (CID 71515669) is 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1.
What is the InChIKey of 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is IPAXTZAGMDYSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2S/c1-34(28,32)16-18-8-5-9-20(12-18)30-25-29-14-22(27)24(31-25)21-11-10-19(26)13-23(21)33-15-17-6-3-2-4-7-17/h2-14,28H,15-16H2,1H3,(H,29,30,31).
What are the key properties of 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine?
5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 480.54 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71515669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).