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

C26H30FN7O4S — CID 164580732

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

N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide (PubChem CID 164580732) has the molecular formula C26H30FN7O4S and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide
• PubChem CID: 164580732
• Molecular Formula: C26H30FN7O4S
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.21
• IUPAC Name: N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-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(C)C)CC4)c4c(C)[nH]nc4n3)cc2F)c1
• InChI: InChI=1S/C26H30FN7O4S/c1-15(2)34-11-8-18(9-12-34)38-26-23-16(3)31-32-25(23)29-24(30-26)17-5-6-21(20(27)13-17)33-39(35,36)22-14-19(37-4)7-10-28-22/h5-7,10,13-15,18,33H,8-9,11-12H2,1-4H3,(H,29,30,31,32)
• InChIKey: HMGHCAYVZJGCOE-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.92
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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide (CID 164580732) is N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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(C)C)CC4)c4c(C)[nH]nc4n3)cc2F)c1.

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

The InChIKey is HMGHCAYVZJGCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O4S/c1-15(2)34-11-8-18(9-12-34)38-26-23-16(3)31-32-25(23)29-24(30-26)17-5-6-21(20(27)13-17)33-39(35,36)22-14-19(37-4)7-10-28-22/h5-7,10,13-15,18,33H,8-9,11-12H2,1-4H3,(H,29,30,31,32).

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

N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide has a molecular weight of 555.64 g/mol, XLogP of 3.92, 8 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-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methoxypyridine-2-sulfonamide is sourced from PubChem (CID 164580732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).