6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine

C28H23N5S — CID 5016812

About 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine

6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine (PubChem CID 5016812) has the molecular formula C28H23N5S and a molecular weight of 461.59 g/mol. Its IUPAC name is 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine
• PubChem CID: 5016812
• Molecular Formula: C28H23N5S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.17
• IUPAC Name: 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine
• SMILES: Cc1nc(NCCc2c[nH]c3ccccc23)cc(-c2cncc(-c3cc4ccccc4s3)c2)n1
• InChI: InChI=1S/C28H23N5S/c1-18-32-25(14-28(33-18)30-11-10-20-17-31-24-8-4-3-7-23(20)24)21-12-22(16-29-15-21)27-13-19-6-2-5-9-26(19)34-27/h2-9,12-17,31H,10-11H2,1H3,(H,30,32,33)
• InChIKey: DPGIJGMBMQANLP-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine?

The IUPAC name of 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine (CID 5016812) is 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine.

What is the SMILES notation for 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine?

The canonical SMILES for 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NCCc2c[nH]c3ccccc23)cc(-c2cncc(-c3cc4ccccc4s3)c2)n1.

What is the InChIKey of 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine?

The InChIKey is DPGIJGMBMQANLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5S/c1-18-32-25(14-28(33-18)30-11-10-20-17-31-24-8-4-3-7-23(20)24)21-12-22(16-29-15-21)27-13-19-6-2-5-9-26(19)34-27/h2-9,12-17,31H,10-11H2,1H3,(H,30,32,33).

What are the key properties of 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine?

6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 461.59 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1-benzothiophen-2-yl)-3-pyridinyl]-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 5016812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).