2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

C27H29N7O3S — CID 118704885

About 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 118704885) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 118704885
• Molecular Formula: C27H29N7O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.21
• IUPAC Name: 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3)s2)cc(N2CCN(CCO)CC2)n1
• InChI: InChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32)
• InChIKey: QUFCHHSHOLSVOT-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 115.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (CID 118704885) is 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3)s2)cc(N2CCN(CCO)CC2)n1.

What is the InChIKey of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is QUFCHHSHOLSVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32).

What are the key properties of 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?

2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118704885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).