N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine

C21H23FN8OS — CID 171991048

About N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine

N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine (PubChem CID 171991048) has the molecular formula C21H23FN8OS and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine
• PubChem CID: 171991048
• Molecular Formula: C21H23FN8OS
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.17
• IUPAC Name: N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine
• SMILES: COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C3NNNN3)s2)ncn1
• InChI: InChI=1S/C21H23FN8OS/c1-12-9-13-16(31-2)4-3-14(22)20(13)30(12)8-7-23-19-10-15(24-11-25-19)17-5-6-18(32-17)21-26-28-29-27-21/h3-6,9-11,21,26-29H,7-8H2,1-2H3,(H,23,24,25)
• InChIKey: AUFFQZUWPWXCEX-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 100.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine?

The IUPAC name of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine (CID 171991048) is N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine.

What is the SMILES notation for N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine?

The canonical SMILES for N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine is COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C3NNNN3)s2)ncn1.

What is the InChIKey of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine?

The InChIKey is AUFFQZUWPWXCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8OS/c1-12-9-13-16(31-2)4-3-14(22)20(13)30(12)8-7-23-19-10-15(24-11-25-19)17-5-6-18(32-17)21-26-28-29-27-21/h3-6,9-11,21,26-29H,7-8H2,1-2H3,(H,23,24,25).

What are the key properties of N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine?

N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine has a molecular weight of 454.54 g/mol, XLogP of 2.84, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-[5-(tetrazolidin-5-yl)thiophen-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 171991048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).