N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C31H33ClN8O3S — CID 155432590

About N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 155432590) has the molecular formula C31H33ClN8O3S and a molecular weight of 633.18 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 155432590
• Molecular Formula: C31H33ClN8O3S
• Molecular Weight: 633.18 g/mol
• Exact Mass: 632.21
• IUPAC Name: N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• SMILES: C=CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C31H33ClN8O3S/c1-4-44(42,43)38-27-11-6-5-10-26(27)35-29-24(30(41)36-28-21(2)8-7-9-25(28)32)20-33-31(37-29)34-22-12-14-23(15-13-22)40-18-16-39(3)17-19-40/h4-15,20,38H,1,16-19H2,2-3H3,(H,36,41)(H2,33,34,35,37)
• InChIKey: GYFXWBJQCMGYGF-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 131.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.18
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 155432590) is N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is C=CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

The InChIKey is GYFXWBJQCMGYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN8O3S/c1-4-44(42,43)38-27-11-6-5-10-26(27)35-29-24(30(41)36-28-21(2)8-7-9-25(28)32)20-33-31(37-29)34-22-12-14-23(15-13-22)40-18-16-39(3)17-19-40/h4-15,20,38H,1,16-19H2,2-3H3,(H,36,41)(H2,33,34,35,37).

What are the key properties of N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?

N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 633.18 g/mol, XLogP of 5.81, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155432590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).