2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid

C29H33ClN4O7S — CID 162689872

About 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid

2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid (PubChem CID 162689872) has the molecular formula C29H33ClN4O7S and a molecular weight of 617.12 g/mol. Its IUPAC name is 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid
• PubChem CID: 162689872
• Molecular Formula: C29H33ClN4O7S
• Molecular Weight: 617.12 g/mol
• Exact Mass: 616.18
• IUPAC Name: 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid
• SMILES: CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCCCOCC(=O)O)c(C#N)c1
• InChI: InChI=1S/C29H33ClN4O7S/c1-29(2,21-7-9-24(10-8-21)41-18-23-11-12-32-28(33-23)34-42(3,37)38)22-15-20(17-31)27(25(30)16-22)40-14-6-4-5-13-39-19-26(35)36/h7-12,15-16H,4-6,13-14,18-19H2,1-3H3,(H,35,36)(H,32,33,34)
• InChIKey: HAVXGKGXFFJUAC-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 160.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.12
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid?

The IUPAC name of 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid (CID 162689872) is 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid.

What is the SMILES notation for 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid?

The canonical SMILES for 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCCCOCC(=O)O)c(C#N)c1.

What is the InChIKey of 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid?

The InChIKey is HAVXGKGXFFJUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O7S/c1-29(2,21-7-9-24(10-8-21)41-18-23-11-12-32-28(33-23)34-42(3,37)38)22-15-20(17-31)27(25(30)16-22)40-14-6-4-5-13-39-19-26(35)36/h7-12,15-16H,4-6,13-14,18-19H2,1-3H3,(H,35,36)(H,32,33,34).

What are the key properties of 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid?

2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid has a molecular weight of 617.12 g/mol, XLogP of 4.93, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid is sourced from PubChem (CID 162689872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).