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

C27H25N7O4S — CID 67114658

IUPAC4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)cc2)n1
InChIInChI=1S/C27H25N7O4S/c1-18-8-12-30-27(31-18)34-39(35,36)23-5-3-21(4-6-23)32-26-29-13-9-24(33-26)19-2-7-25(20(16-19)17-28)38-22-10-14-37-15-11-22/h2-9,12-13,16,22H,10-11,14-15H2,1H3,(H,29,32,33)(H,30,31,34)
InChIKeyJPTXZTQKCGGYLS-UHFFFAOYSA-N
MW543.61 g/mol
LogP4.22
Rot. Bonds8

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

4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 67114658) has the molecular formula C27H25N7O4S and a molecular weight of 543.61 g/mol. Its IUPAC name is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
PubChem CID67114658
Molecular FormulaC27H25N7O4S
Molecular Weight543.61 g/mol
Exact Mass543.17
IUPAC Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)cc2)n1
InChIInChI=1S/C27H25N7O4S/c1-18-8-12-30-27(31-18)34-39(35,36)23-5-3-21(4-6-23)32-26-29-13-9-24(33-26)19-2-7-25(20(16-19)17-28)38-22-10-14-37-15-11-22/h2-9,12-13,16,22H,10-11,14-15H2,1H3,(H,29,32,33)(H,30,31,34)
InChIKeyJPTXZTQKCGGYLS-UHFFFAOYSA-N
XLogP4.22
TPSA152.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (CID 67114658) is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is Cc1ccnc(NS(=O)(=O)c2ccc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)cc2)n1.
What is the InChIKey of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is JPTXZTQKCGGYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4S/c1-18-8-12-30-27(31-18)34-39(35,36)23-5-3-21(4-6-23)32-26-29-13-9-24(33-26)19-2-7-25(20(16-19)17-28)38-22-10-14-37-15-11-22/h2-9,12-13,16,22H,10-11,14-15H2,1H3,(H,29,32,33)(H,30,31,34).
What are the key properties of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 543.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 67114658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).