N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C26H28FN5O4S — CID 166044735

IUPACN-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(F)c(N2CCOCC2)c(C#N)c1
InChIInChI=1S/C26H28FN5O4S/c1-26(2,20-14-18(16-28)24(23(27)15-20)32-10-12-35-13-11-32)19-4-6-22(7-5-19)36-17-21-8-9-29-25(30-21)31-37(3,33)34/h4-9,14-15H,10-13,17H2,1-3H3,(H,29,30,31)
InChIKeyLPAUMCAVDLVFIH-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.60
Rot. Bonds8

About N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044735) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID166044735
Molecular FormulaC26H28FN5O4S
Molecular Weight525.61 g/mol
Exact Mass525.18
IUPAC NameN-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(F)c(N2CCOCC2)c(C#N)c1
InChIInChI=1S/C26H28FN5O4S/c1-26(2,20-14-18(16-28)24(23(27)15-20)32-10-12-35-13-11-32)19-4-6-22(7-5-19)36-17-21-8-9-29-25(30-21)31-37(3,33)34/h4-9,14-15H,10-13,17H2,1-3H3,(H,29,30,31)
InChIKeyLPAUMCAVDLVFIH-UHFFFAOYSA-N
XLogP3.60
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 166044735) is N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(F)c(N2CCOCC2)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is LPAUMCAVDLVFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-26(2,20-14-18(16-28)24(23(27)15-20)32-10-12-35-13-11-32)19-4-6-22(7-5-19)36-17-21-8-9-29-25(30-21)31-37(3,33)34/h4-9,14-15H,10-13,17H2,1-3H3,(H,29,30,31).
What are the key properties of N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 525.61 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-(3-cyano-5-fluoro-4-morpholin-4-ylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).