6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C25H30F2N8O3S — CID 178078324

About 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 178078324) has the molecular formula C25H30F2N8O3S and a molecular weight of 560.63 g/mol. Its IUPAC name is 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
• PubChem CID: 178078324
• Molecular Formula: C25H30F2N8O3S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.21
• IUPAC Name: 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
• SMILES: Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc3c2cnn3C(C)C)nn1C1CCCCO1
• InChI: InChI=1S/C25H30F2N8O3S/c1-14(2)34-24-17(13-28-34)23(29-20-10-15(3)35(32-20)21-8-6-7-9-38-21)30-25(31-24)33(4)22-18(26)11-16(12-19(22)27)39(5,36)37/h10-14,21H,6-9H2,1-5H3,(H,29,30,31,32)
• InChIKey: RPUYXLFPZDKGTH-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 178078324) is 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc3c2cnn3C(C)C)nn1C1CCCCO1.

What is the InChIKey of 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?

The InChIKey is RPUYXLFPZDKGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N8O3S/c1-14(2)34-24-17(13-28-34)23(29-20-10-15(3)35(32-20)21-8-6-7-9-38-21)30-25(31-24)33(4)22-18(26)11-16(12-19(22)27)39(5,36)37/h10-14,21H,6-9H2,1-5H3,(H,29,30,31,32).

What are the key properties of 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?

6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 560.63 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2,6-difluoro-4-methylsulfonylphenyl)-6-N-methyl-4-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 178078324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).