2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide

C23H26F3N7O2S — CID 177372214

About 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide

2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide (PubChem CID 177372214) has the molecular formula C23H26F3N7O2S and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide
• PubChem CID: 177372214
• Molecular Formula: C23H26F3N7O2S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.18
• IUPAC Name: 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide
• SMILES: CNC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCN(CCO)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C23H26F3N7O2S/c1-27-20(35)17-6-13-36-21(17)30-19-18(23(24,25)26)14-28-22(31-19)29-15-2-4-16(5-3-15)33-9-7-32(8-10-33)11-12-34/h2-6,13-14,34H,7-12H2,1H3,(H,27,35)(H2,28,29,30,31)
• InChIKey: BJMQXXHLUKXBRQ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 105.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.52
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 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide?

The IUPAC name of 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide (CID 177372214) is 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide.

What is the SMILES notation for 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide?

The canonical SMILES for 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide is CNC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCN(CCO)CC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide?

The InChIKey is BJMQXXHLUKXBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2S/c1-27-20(35)17-6-13-36-21(17)30-19-18(23(24,25)26)14-28-22(31-19)29-15-2-4-16(5-3-15)33-9-7-32(8-10-33)11-12-34/h2-6,13-14,34H,7-12H2,1H3,(H,27,35)(H2,28,29,30,31).

What are the key properties of 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide?

2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 177372214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).