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

C24H26ClN5O4S — CID 162514090

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

(E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 162514090) has the molecular formula C24H26ClN5O4S and a molecular weight of 516.02 g/mol. Its IUPAC name is (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 162514090
• Molecular Formula: C24H26ClN5O4S
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.14
• IUPAC Name: (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoic acid
• SMILES: Cc1cnc(Nc2ccc(/C=C/C(=O)O)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C24H26ClN5O4S/c1-15-14-26-23(28-17-8-5-16(6-9-17)7-12-21(31)32)29-22(15)27-18-10-11-19(25)20(13-18)30-35(33,34)24(2,3)4/h5-14,30H,1-4H3,(H,31,32)(H2,26,27,28,29)/b12-7+
• InChIKey: MNPROHQXQFPKPE-KPKJPENVSA-N
• XLogP: 5.56
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoic acid (CID 162514090) is (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoic acid is Cc1cnc(Nc2ccc(/C=C/C(=O)O)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.

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

The InChIKey is MNPROHQXQFPKPE-KPKJPENVSA-N. The full InChI is InChI=1S/C24H26ClN5O4S/c1-15-14-26-23(28-17-8-5-16(6-9-17)7-12-21(31)32)29-22(15)27-18-10-11-19(25)20(13-18)30-35(33,34)24(2,3)4/h5-14,30H,1-4H3,(H,31,32)(H2,26,27,28,29)/b12-7+.

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

(E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 516.02 g/mol, XLogP of 5.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 162514090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).