4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

C26H25F2N7S — CID 57445122

About 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 57445122) has the molecular formula C26H25F2N7S and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• PubChem CID: 57445122
• Molecular Formula: C26H25F2N7S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.19
• IUPAC Name: 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
• SMILES: CC(C)C(N)c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
• InChI: InChI=1S/C26H25F2N7S/c1-15(2)23(29)18-7-6-17(27)13-20(18)19-5-3-4-16-12-22(36-25(16)19)24-21(28)14-31-26(33-24)30-8-10-35-11-9-32-34-35/h3-7,9,11-15,23H,8,10,29H2,1-2H3,(H,30,31,33)
• InChIKey: YGZUSYHIAFDCKX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 94.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The IUPAC name of 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 57445122) is 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The canonical SMILES for 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is CC(C)C(N)c1ccc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.

What is the InChIKey of 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

The InChIKey is YGZUSYHIAFDCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7S/c1-15(2)23(29)18-7-6-17(27)13-20(18)19-5-3-4-16-12-22(36-25(16)19)24-21(28)14-31-26(33-24)30-8-10-35-11-9-32-34-35/h3-7,9,11-15,23H,8,10,29H2,1-2H3,(H,30,31,33).

What are the key properties of 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?

4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 505.60 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 57445122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).