N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C29H31N5O2 — CID 175181073

About N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 175181073) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• PubChem CID: 175181073
• Molecular Formula: C29H31N5O2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.25
• IUPAC Name: N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
• SMILES: Cc1cc(CCOc2cccc(C(C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)n(C)n1
• InChI: InChI=1S/C29H31N5O2/c1-18-17-36-28-10-9-23(15-26(18)28)27-16-29(32-21(4)31-27)30-20(3)22-7-6-8-25(14-22)35-12-11-24-13-19(2)33-34(24)5/h6-10,13-17,20H,11-12H2,1-5H3,(H,30,31,32)
• InChIKey: BFZHABNACNILMC-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 78.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The IUPAC name of N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 175181073) is N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The canonical SMILES for N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1cc(CCOc2cccc(C(C)Nc3cc(-c4ccc5occ(C)c5c4)nc(C)n3)c2)n(C)n1.

What is the InChIKey of N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

The InChIKey is BFZHABNACNILMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-18-17-36-28-10-9-23(15-26(18)28)27-16-29(32-21(4)31-27)30-20(3)22-7-6-8-25(14-22)35-12-11-24-13-19(2)33-34(24)5/h6-10,13-17,20H,11-12H2,1-5H3,(H,30,31,32).

What are the key properties of N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?

N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 481.60 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[2-(2,5-dimethylpyrazol-3-yl)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 175181073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).