ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C28H26F2N4O4S — CID 71515606

IUPACethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1
InChIInChI=1S/C28H26F2N4O4S/c1-3-37-28(35)34-39(2,36)18-20-10-7-11-22(14-20)32-27-31-16-24(30)26(33-27)23-13-12-21(29)15-25(23)38-17-19-8-5-4-6-9-19/h4-16H,3,17-18H2,1-2H3,(H,31,32,33)
InChIKeyPNMIKKBZSAFSGY-UHFFFAOYSA-N
MW552.60 g/mol
LogP6.50
Rot. Bonds9

About ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 71515606) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID71515606
Molecular FormulaC28H26F2N4O4S
Molecular Weight552.60 g/mol
Exact Mass552.16
IUPAC Nameethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1
InChIInChI=1S/C28H26F2N4O4S/c1-3-37-28(35)34-39(2,36)18-20-10-7-11-22(14-20)32-27-31-16-24(30)26(33-27)23-13-12-21(29)15-25(23)38-17-19-8-5-4-6-9-19/h4-16H,3,17-18H2,1-2H3,(H,31,32,33)
InChIKeyPNMIKKBZSAFSGY-UHFFFAOYSA-N
XLogP6.50
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 71515606) is ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OCc3ccccc3)n2)c1.
What is the InChIKey of ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is PNMIKKBZSAFSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-3-37-28(35)34-39(2,36)18-20-10-7-11-22(14-20)32-27-31-16-24(30)26(33-27)23-13-12-21(29)15-25(23)38-17-19-8-5-4-6-9-19/h4-16H,3,17-18H2,1-2H3,(H,31,32,33).
What are the key properties of ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 552.60 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[[5-fluoro-4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 71515606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).