N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

C19H20FN5O2S — CID 167844358

IUPACN-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN(c1ccccc1)c1cc(NCc2c(F)cccc2NS(C)(=O)=O)ncn1
InChIInChI=1S/C19H20FN5O2S/c1-25(14-7-4-3-5-8-14)19-11-18(22-13-23-19)21-12-15-16(20)9-6-10-17(15)24-28(2,26)27/h3-11,13,24H,12H2,1-2H3,(H,21,22,23)
InChIKeyKWVZJKXCPQEJGD-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.37
Rot. Bonds7

About N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 167844358) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
PubChem CID167844358
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC NameN-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCN(c1ccccc1)c1cc(NCc2c(F)cccc2NS(C)(=O)=O)ncn1
InChIInChI=1S/C19H20FN5O2S/c1-25(14-7-4-3-5-8-14)19-11-18(22-13-23-19)21-12-15-16(20)9-6-10-17(15)24-28(2,26)27/h3-11,13,24H,12H2,1-2H3,(H,21,22,23)
InChIKeyKWVZJKXCPQEJGD-UHFFFAOYSA-N
XLogP3.37
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (CID 167844358) is N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is CN(c1ccccc1)c1cc(NCc2c(F)cccc2NS(C)(=O)=O)ncn1.
What is the InChIKey of N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is KWVZJKXCPQEJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-25(14-7-4-3-5-8-14)19-11-18(22-13-23-19)21-12-15-16(20)9-6-10-17(15)24-28(2,26)27/h3-11,13,24H,12H2,1-2H3,(H,21,22,23).
What are the key properties of N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 401.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-2-[[[6-(N-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 167844358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).