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

C21H19F2N5O3S — CID 71515790

IUPAC[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1cc(CS(C)(=O)=NC#N)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C21H19F2N5O3S/c1-30-16-7-13(11-32(3,29)26-12-24)6-15(9-16)27-21-25-10-18(23)20(28-21)17-5-4-14(22)8-19(17)31-2/h4-10H,11H2,1-3H3,(H,25,27,28)
InChIKeyBDRPEEVXRRASAS-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.26
Rot. Bonds7

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

[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 71515790) has the molecular formula C21H19F2N5O3S and a molecular weight of 459.48 g/mol. Its IUPAC name is [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID71515790
Molecular FormulaC21H19F2N5O3S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC Name[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1cc(CS(C)(=O)=NC#N)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1
InChIInChI=1S/C21H19F2N5O3S/c1-30-16-7-13(11-32(3,29)26-12-24)6-15(9-16)27-21-25-10-18(23)20(28-21)17-5-4-14(22)8-19(17)31-2/h4-10H,11H2,1-3H3,(H,25,27,28)
InChIKeyBDRPEEVXRRASAS-UHFFFAOYSA-N
XLogP4.26
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
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-(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
4-(4-Fluoro-2-methoxyphenyl)-N-{3-[(methylsulfonyl)methyl]phenyl}-1,3,5-triazin-2-amine
CID 66576206
[[2,3-Difluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 71503462
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{3-fluoro-5-[(S-methyl-sulfonimidoyl)methyl]phenyl}pyrimidin-2-amine
CID 71515731
N-[3,4-difluoro-5-[(methylsulfonimidoyl)methyl]phenyl]-5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-amine
CID 71515735
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-methoxy-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 71515791
US9669034, 113 (rac)-[Cyclopropyl(3-{[4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-yl]amino}benzyl)oxido-lambda6-sulfanylidene]cyanamide
CID 71617809

Frequently Asked Questions

What is the IUPAC name of [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 71515790) is [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is COc1cc(CS(C)(=O)=NC#N)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1.
What is the InChIKey of [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is BDRPEEVXRRASAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3S/c1-30-16-7-13(11-32(3,29)26-12-24)6-15(9-16)27-21-25-10-18(23)20(28-21)17-5-4-14(22)8-19(17)31-2/h4-10H,11H2,1-3H3,(H,25,27,28).
What are the key properties of [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 459.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methoxyphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 71515790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).