N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

C30H31FN6O2S — CID 76559470

About N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 76559470) has the molecular formula C30H31FN6O2S and a molecular weight of 558.68 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 76559470
• Molecular Formula: C30H31FN6O2S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.22
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: COCC(C=Cc1ccc(F)cc1)N1CCN(c2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CC1
• InChI: InChI=1S/C30H31FN6O2S/c1-39-20-25(10-6-21-4-8-24(31)9-5-21)36-12-14-37(15-13-36)30-33-18-23(19-34-30)29(38)35-27-17-22(7-11-26(27)32)28-3-2-16-40-28/h2-11,16-19,25H,12-15,20,32H2,1H3,(H,35,38)
• InChIKey: BUSSOILOPTUISR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
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 N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 76559470) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide is COCC(C=Cc1ccc(F)cc1)N1CCN(c2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CC1.

What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is BUSSOILOPTUISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2S/c1-39-20-25(10-6-21-4-8-24(31)9-5-21)36-12-14-37(15-13-36)30-33-18-23(19-34-30)29(38)35-27-17-22(7-11-26(27)32)28-3-2-16-40-28/h2-11,16-19,25H,12-15,20,32H2,1H3,(H,35,38).

What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide?

N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 76559470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).