2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide

C28H23N7O2S — CID 44572430

About 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide

2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide (PubChem CID 44572430) has the molecular formula C28H23N7O2S and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide
• PubChem CID: 44572430
• Molecular Formula: C28H23N7O2S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)cn1
• InChI: InChI=1S/C28H23N7O2S/c1-17-8-9-20(13-23(17)35-28-31-15-19(16-32-28)18-5-4-12-30-14-18)33-26(36)24-10-11-25(38-24)27(37)34-22-7-3-2-6-21(22)29/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)
• InChIKey: WSOUPZRFRJNSQF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 134.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?

The IUPAC name of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide (CID 44572430) is 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide.

What is the SMILES notation for 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?

The canonical SMILES for 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide is Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)cn1.

What is the InChIKey of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?

The InChIKey is WSOUPZRFRJNSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2S/c1-17-8-9-20(13-23(17)35-28-31-15-19(16-32-28)18-5-4-12-30-14-18)33-26(36)24-10-11-25(38-24)27(37)34-22-7-3-2-6-21(22)29/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35).

What are the key properties of 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide?

2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide has a molecular weight of 521.61 g/mol, XLogP of 5.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-aminophenyl)-5-N-[4-methyl-3-[(5-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 44572430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).