6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine

C26H23FN8 — CID 56838005

About 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine

6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine (PubChem CID 56838005) has the molecular formula C26H23FN8 and a molecular weight of 466.52 g/mol. Its IUPAC name is 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine
• PubChem CID: 56838005
• Molecular Formula: C26H23FN8
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.20
• IUPAC Name: 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine
• SMILES: C[C@H](Nc1nc(Nc2cnccn2)cc(-c2cnn(Cc3ccccc3)c2)n1)c1ccc(F)cc1
• InChI: InChI=1S/C26H23FN8/c1-18(20-7-9-22(27)10-8-20)31-26-32-23(13-24(34-26)33-25-15-28-11-12-29-25)21-14-30-35(17-21)16-19-5-3-2-4-6-19/h2-15,17-18H,16H2,1H3,(H2,29,31,32,33,34)/t18-/m0/s1
• InChIKey: WNESGHZMHVTZCO-SFHVURJKSA-N
• XLogP: 5.23
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine?

The IUPAC name of 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine (CID 56838005) is 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine.

What is the SMILES notation for 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine?

The canonical SMILES for 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine is C[C@H](Nc1nc(Nc2cnccn2)cc(-c2cnn(Cc3ccccc3)c2)n1)c1ccc(F)cc1.

What is the InChIKey of 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine?

The InChIKey is WNESGHZMHVTZCO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23FN8/c1-18(20-7-9-22(27)10-8-20)31-26-32-23(13-24(34-26)33-25-15-28-11-12-29-25)21-14-30-35(17-21)16-19-5-3-2-4-6-19/h2-15,17-18H,16H2,1H3,(H2,29,31,32,33,34)/t18-/m0/s1.

What are the key properties of 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine?

6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine has a molecular weight of 466.52 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-benzylpyrazol-4-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 56838005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).