3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide

C19H18ClFN6O3S — CID 46946401

IUPAC3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)c1
InChIInChI=1S/C19H18ClFN6O3S/c1-22-18(28)11-7-8-13(21)16(9-11)25-19-23-10-12(20)17(26-19)24-14-5-3-4-6-15(14)27-31(2,29)30/h3-10,27H,1-2H3,(H,22,28)(H2,23,24,25,26)
InChIKeyYCWOAEKRPDUUPT-UHFFFAOYSA-N
MW464.91 g/mol
LogP3.49
Rot. Bonds7

About 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide

3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide (PubChem CID 46946401) has the molecular formula C19H18ClFN6O3S and a molecular weight of 464.91 g/mol. Its IUPAC name is 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
PubChem CID46946401
Molecular FormulaC19H18ClFN6O3S
Molecular Weight464.91 g/mol
Exact Mass464.08
IUPAC Name3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)c1
InChIInChI=1S/C19H18ClFN6O3S/c1-22-18(28)11-7-8-13(21)16(9-11)25-19-23-10-12(20)17(26-19)24-14-5-3-4-6-15(14)27-31(2,29)30/h3-10,27H,1-2H3,(H,22,28)(H2,23,24,25,26)
InChIKeyYCWOAEKRPDUUPT-UHFFFAOYSA-N
XLogP3.49
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide?
The IUPAC name of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide (CID 46946401) is 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide is CNC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)c1.
What is the InChIKey of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide?
The InChIKey is YCWOAEKRPDUUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O3S/c1-22-18(28)11-7-8-13(21)16(9-11)25-19-23-10-12(20)17(26-19)24-14-5-3-4-6-15(14)27-31(2,29)30/h3-10,27H,1-2H3,(H,22,28)(H2,23,24,25,26).
What are the key properties of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide?
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide has a molecular weight of 464.91 g/mol, XLogP of 3.49, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 46946401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).