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

C21H23FN4O3S — CID 67252441

IUPACN-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCC(C)Oc1cc(F)ccc1-c1cc(Nc2cccc(CNS(C)(=O)=O)c2)ncn1
InChIInChI=1S/C21H23FN4O3S/c1-14(2)29-20-10-16(22)7-8-18(20)19-11-21(24-13-23-19)26-17-6-4-5-15(9-17)12-25-30(3,27)28/h4-11,13-14,25H,12H2,1-3H3,(H,23,24,26)
InChIKeyDSJYLIMGXJPNAM-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.86
Rot. Bonds8

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

N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide (PubChem CID 67252441) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
PubChem CID67252441
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC NameN-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCC(C)Oc1cc(F)ccc1-c1cc(Nc2cccc(CNS(C)(=O)=O)c2)ncn1
InChIInChI=1S/C21H23FN4O3S/c1-14(2)29-20-10-16(22)7-8-18(20)19-11-21(24-13-23-19)26-17-6-4-5-15(9-17)12-25-30(3,27)28/h4-11,13-14,25H,12H2,1-3H3,(H,23,24,26)
InChIKeyDSJYLIMGXJPNAM-UHFFFAOYSA-N
XLogP3.86
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide (CID 67252441) is N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide is CC(C)Oc1cc(F)ccc1-c1cc(Nc2cccc(CNS(C)(=O)=O)c2)ncn1.
What is the InChIKey of N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide?
The InChIKey is DSJYLIMGXJPNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-14(2)29-20-10-16(22)7-8-18(20)19-11-21(24-13-23-19)26-17-6-4-5-15(9-17)12-25-30(3,27)28/h4-11,13-14,25H,12H2,1-3H3,(H,23,24,26).
What are the key properties of N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide?
N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide has a molecular weight of 430.51 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 67252441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).