3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid

C30H39ClN6O6S — CID 163276236

About 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid

3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid (PubChem CID 163276236) has the molecular formula C30H39ClN6O6S and a molecular weight of 647.20 g/mol. Its IUPAC name is 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
• PubChem CID: 163276236
• Molecular Formula: C30H39ClN6O6S
• Molecular Weight: 647.20 g/mol
• Exact Mass: 646.23
• IUPAC Name: 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCC(=O)O)CC3)cc2)ncc1Cl
• InChI: InChI=1S/C30H39ClN6O6S/c1-22(2)44(40,41)27-6-4-3-5-26(27)34-29-25(31)21-32-30(35-29)33-23-7-9-24(10-8-23)37-14-12-36(13-15-37)16-18-43-20-19-42-17-11-28(38)39/h3-10,21-22H,11-20H2,1-2H3,(H,38,39)(H2,32,33,34,35)
• InChIKey: NPDGCQMXMIYZFD-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.20
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid (CID 163276236) is 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCC(=O)O)CC3)cc2)ncc1Cl.

What is the InChIKey of 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid?

The InChIKey is NPDGCQMXMIYZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O6S/c1-22(2)44(40,41)27-6-4-3-5-26(27)34-29-25(31)21-32-30(35-29)33-23-7-9-24(10-8-23)37-14-12-36(13-15-37)16-18-43-20-19-42-17-11-28(38)39/h3-10,21-22H,11-20H2,1-2H3,(H,38,39)(H2,32,33,34,35).

What are the key properties of 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid has a molecular weight of 647.20 g/mol, XLogP of 4.43, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 163276236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).