2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid

C32H39ClN4O8S — CID 155145066

About 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid

2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid (PubChem CID 155145066) has the molecular formula C32H39ClN4O8S and a molecular weight of 675.20 g/mol. Its IUPAC name is 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid
• PubChem CID: 155145066
• Molecular Formula: C32H39ClN4O8S
• Molecular Weight: 675.20 g/mol
• Exact Mass: 674.22
• IUPAC Name: 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid
• SMILES: CC(C)(c1ccc(OCc2cnc(NS(C)(=O)=O)nc2)cc1)c1cc(Cl)c(OCCCCCOCCCOCC(=O)O)c(C#N)c1
• InChI: InChI=1S/C32H39ClN4O8S/c1-32(2,25-8-10-27(11-9-25)45-21-23-19-35-31(36-20-23)37-46(3,40)41)26-16-24(18-34)30(28(33)17-26)44-15-6-4-5-12-42-13-7-14-43-22-29(38)39/h8-11,16-17,19-20H,4-7,12-15,21-22H2,1-3H3,(H,38,39)(H,35,36,37)
• InChIKey: MBVHSYKUJRUBBT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 169.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.20
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid?

The IUPAC name of 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid (CID 155145066) is 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid.

What is the SMILES notation for 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid?

The canonical SMILES for 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid is CC(C)(c1ccc(OCc2cnc(NS(C)(=O)=O)nc2)cc1)c1cc(Cl)c(OCCCCCOCCCOCC(=O)O)c(C#N)c1.

What is the InChIKey of 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid?

The InChIKey is MBVHSYKUJRUBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O8S/c1-32(2,25-8-10-27(11-9-25)45-21-23-19-35-31(36-20-23)37-46(3,40)41)26-16-24(18-34)30(28(33)17-26)44-15-6-4-5-12-42-13-7-14-43-22-29(38)39/h8-11,16-17,19-20H,4-7,12-15,21-22H2,1-3H3,(H,38,39)(H,35,36,37).

What are the key properties of 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid?

2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid has a molecular weight of 675.20 g/mol, XLogP of 5.34, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-5-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]propoxy]acetic acid is sourced from PubChem (CID 155145066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).