5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide

C26H28N8O2S — CID 58930578

About 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide

5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 58930578) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 58930578
• Molecular Formula: C26H28N8O2S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.21
• IUPAC Name: 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide
• SMILES: Cc1nc(C(=O)NCN(C)C)sc1-c1ccnc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
• InChI: InChI=1S/C26H28N8O2S/c1-16-22(37-25(31-16)24(36)30-15-34(2)3)21-12-13-28-26(33-21)29-14-17-8-10-18(11-9-17)23(35)32-20-7-5-4-6-19(20)27/h4-13H,14-15,27H2,1-3H3,(H,30,36)(H,32,35)(H,28,29,33)
• InChIKey: ZSZIOXVACHVNSI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 138.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide (CID 58930578) is 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide is Cc1nc(C(=O)NCN(C)C)sc1-c1ccnc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1.

What is the InChIKey of 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide?

The InChIKey is ZSZIOXVACHVNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-16-22(37-25(31-16)24(36)30-15-34(2)3)21-12-13-28-26(33-21)29-14-17-8-10-18(11-9-17)23(35)32-20-7-5-4-6-19(20)27/h4-13H,14-15,27H2,1-3H3,(H,30,36)(H,32,35)(H,28,29,33).

What are the key properties of 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide?

5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 3.60, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]pyrimidin-4-yl]-N-[(dimethylamino)methyl]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 58930578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).