ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate

C26H30ClN5O4S — CID 162514093

About ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate (PubChem CID 162514093) has the molecular formula C26H30ClN5O4S and a molecular weight of 544.08 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate
• PubChem CID: 162514093
• Molecular Formula: C26H30ClN5O4S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.17
• IUPAC Name: ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(Nc2ncc(C)c(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)n2)cc1
• InChI: InChI=1S/C26H30ClN5O4S/c1-6-36-23(33)14-9-18-7-10-19(11-8-18)30-25-28-16-17(2)24(31-25)29-20-12-13-21(27)22(15-20)32-37(34,35)26(3,4)5/h7-16,32H,6H2,1-5H3,(H2,28,29,30,31)/b14-9+
• InChIKey: UBJTVTVAQJEOTQ-NTEUORMPSA-N
• XLogP: 6.04
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate (CID 162514093) is ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(Nc2ncc(C)c(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)n2)cc1.

What is the InChIKey of ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate?

The InChIKey is UBJTVTVAQJEOTQ-NTEUORMPSA-N. The full InChI is InChI=1S/C26H30ClN5O4S/c1-6-36-23(33)14-9-18-7-10-19(11-8-18)30-25-28-16-17(2)24(31-25)29-20-12-13-21(27)22(15-20)32-37(34,35)26(3,4)5/h7-16,32H,6H2,1-5H3,(H2,28,29,30,31)/b14-9+.

What are the key properties of ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate?

ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate has a molecular weight of 544.08 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 162514093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).