N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide

C24H26FN7O4S — CID 164580775

About N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide

N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide (PubChem CID 164580775) has the molecular formula C24H26FN7O4S and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide
• PubChem CID: 164580775
• Molecular Formula: C24H26FN7O4S
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.18
• IUPAC Name: N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide
• SMILES: COc1ccnc(S(=O)(=O)Nc2ccc(-c3nc(OC4CCN(C)CC4)c4c(C)[nH]nc4n3)cc2F)c1
• InChI: InChI=1S/C24H26FN7O4S/c1-14-21-23(30-29-14)27-22(28-24(21)36-16-7-10-32(2)11-8-16)15-4-5-19(18(25)12-15)31-37(33,34)20-13-17(35-3)6-9-26-20/h4-6,9,12-13,16,31H,7-8,10-11H2,1-3H3,(H,27,28,29,30)
• InChIKey: ULRCXHFHMNRULR-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide?

The IUPAC name of N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide (CID 164580775) is N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide.

What is the SMILES notation for N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide?

The canonical SMILES for N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide is COc1ccnc(S(=O)(=O)Nc2ccc(-c3nc(OC4CCN(C)CC4)c4c(C)[nH]nc4n3)cc2F)c1.

What is the InChIKey of N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide?

The InChIKey is ULRCXHFHMNRULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O4S/c1-14-21-23(30-29-14)27-22(28-24(21)36-16-7-10-32(2)11-8-16)15-4-5-19(18(25)12-15)31-37(33,34)20-13-17(35-3)6-9-26-20/h4-6,9,12-13,16,31H,7-8,10-11H2,1-3H3,(H,27,28,29,30).

What are the key properties of N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide?

N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide has a molecular weight of 527.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-[3-methyl-4-(1-methylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide is sourced from PubChem (CID 164580775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).