[[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C20H15F4N5O2S — CID 71503462

IUPAC[[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1cc(F)ccc1-c1nc(Nc2cc(F)c(F)c(CS(C)(=O)=NC#N)c2)ncc1F
InChIInChI=1S/C20H15F4N5O2S/c1-31-17-6-12(21)3-4-14(17)19-16(23)8-26-20(29-19)28-13-5-11(18(24)15(22)7-13)9-32(2,30)27-10-25/h3-8H,9H2,1-2H3,(H,26,28,29)
InChIKeyXRMXIRZGNIFUDY-UHFFFAOYSA-N
MW465.43 g/mol
LogP4.53
Rot. Bonds6

About [[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 71503462) has the molecular formula C20H15F4N5O2S and a molecular weight of 465.43 g/mol. Its IUPAC name is [[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID71503462
Molecular FormulaC20H15F4N5O2S
Molecular Weight465.43 g/mol
Exact Mass465.09
IUPAC Name[[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1cc(F)ccc1-c1nc(Nc2cc(F)c(F)c(CS(C)(=O)=NC#N)c2)ncc1F
InChIInChI=1S/C20H15F4N5O2S/c1-31-17-6-12(21)3-4-14(17)19-16(23)8-26-20(29-19)28-13-5-11(18(24)15(22)7-13)9-32(2,30)27-10-25/h3-8H,9H2,1-2H3,(H,26,28,29)
InChIKeyXRMXIRZGNIFUDY-UHFFFAOYSA-N
XLogP4.53
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3-{[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide
CID 25104564
Atuveciclib
CID 121488167
Enitociclib
CID 139593425
(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
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
(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
3-[(4-(4-Fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl)amino]-benzene-methanesulfonamide
CID 53491924
4-(4-Fluoro-2-methoxyphenyl)-N-{3-[(methylsulfonyl)methyl]phenyl}-1,3,5-triazin-2-amine
CID 66576206

Frequently Asked Questions

What is the IUPAC name of [[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 71503462) is [[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is COc1cc(F)ccc1-c1nc(Nc2cc(F)c(F)c(CS(C)(=O)=NC#N)c2)ncc1F.
What is the InChIKey of [[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is XRMXIRZGNIFUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O2S/c1-31-17-6-12(21)3-4-14(17)19-16(23)8-26-20(29-19)28-13-5-11(18(24)15(22)7-13)9-32(2,30)27-10-25/h3-8H,9H2,1-2H3,(H,26,28,29).
What are the key properties of [[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 465.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,3-difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 71503462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).