6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

C25H32FN9O2 — CID 168863457

About 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 168863457) has the molecular formula C25H32FN9O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
• PubChem CID: 168863457
• Molecular Formula: C25H32FN9O2
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.27
• IUPAC Name: 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
• SMILES: COCCN(C)c1cc(CNc2nc(Nc3cc(C)[nH]n3)c3cnn(C4CCOCC4)c3n2)ccc1F
• InChI: InChI=1S/C25H32FN9O2/c1-16-12-22(33-32-16)29-23-19-15-28-35(18-6-9-37-10-7-18)24(19)31-25(30-23)27-14-17-4-5-20(26)21(13-17)34(2)8-11-36-3/h4-5,12-13,15,18H,6-11,14H2,1-3H3,(H3,27,29,30,31,32,33)
• InChIKey: QSTZYQDJSHNEIC-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 118.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 168863457) is 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is COCCN(C)c1cc(CNc2nc(Nc3cc(C)[nH]n3)c3cnn(C4CCOCC4)c3n2)ccc1F.

What is the InChIKey of 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The InChIKey is QSTZYQDJSHNEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN9O2/c1-16-12-22(33-32-16)29-23-19-15-28-35(18-6-9-37-10-7-18)24(19)31-25(30-23)27-14-17-4-5-20(26)21(13-17)34(2)8-11-36-3/h4-5,12-13,15,18H,6-11,14H2,1-3H3,(H3,27,29,30,31,32,33).

What are the key properties of 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?

6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 509.59 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[4-fluoro-3-[2-methoxyethyl(methyl)amino]phenyl]methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 168863457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).