N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide

C24H25N5O4S — CID 67115599

IUPACN-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C24H25N5O4S/c1-34(30,31)27-16-17-2-5-20(6-3-17)28-24-26-11-8-22(29-24)18-4-7-23(19(14-18)15-25)33-21-9-12-32-13-10-21/h2-8,11,14,21,27H,9-10,12-13,16H2,1H3,(H,26,28,29)
InChIKeyQUAAUUQWARVNGP-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.37
Rot. Bonds8

About N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide

N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide (PubChem CID 67115599) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
PubChem CID67115599
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C24H25N5O4S/c1-34(30,31)27-16-17-2-5-20(6-3-17)28-24-26-11-8-22(29-24)18-4-7-23(19(14-18)15-25)33-21-9-12-32-13-10-21/h2-8,11,14,21,27H,9-10,12-13,16H2,1H3,(H,26,28,29)
InChIKeyQUAAUUQWARVNGP-UHFFFAOYSA-N
XLogP3.37
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 67114689
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 67114658
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 173470533
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879
2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 71295114
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
CID 66570877
2-(oxan-4-yloxy)-5-[2-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 66571512

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide (CID 67115599) is N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.
What is the InChIKey of N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide?
The InChIKey is QUAAUUQWARVNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-34(30,31)27-16-17-2-5-20(6-3-17)28-24-26-11-8-22(29-24)18-4-7-23(19(14-18)15-25)33-21-9-12-32-13-10-21/h2-8,11,14,21,27H,9-10,12-13,16H2,1H3,(H,26,28,29).
What are the key properties of N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide?
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide has a molecular weight of 479.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 67115599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).