N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide

C17H24BrN7O3S2 — CID 156805620

About N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide

N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 156805620) has the molecular formula C17H24BrN7O3S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 156805620
• Molecular Formula: C17H24BrN7O3S2
• Molecular Weight: 518.46 g/mol
• Exact Mass: 517.06
• IUPAC Name: N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)S(=O)NC1(CS(C)(=O)=O)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1
• InChI: InChI=1S/C17H24BrN7O3S2/c1-16(2,3)29(26)24-17(10-30(4,27)28)5-7-25(8-6-17)15-20-11(9-19)12-13(18)22-23-14(12)21-15/h24H,5-8,10H2,1-4H3,(H,20,21,22,23)
• InChIKey: GVVFCWAFPHONOZ-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 144.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide (CID 156805620) is N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC1(CS(C)(=O)=O)CCN(c2nc(C#N)c3c(Br)[nH]nc3n2)CC1.

What is the InChIKey of N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is GVVFCWAFPHONOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN7O3S2/c1-16(2,3)29(26)24-17(10-30(4,27)28)5-7-25(8-6-17)15-20-11(9-19)12-13(18)22-23-14(12)21-15/h24H,5-8,10H2,1-4H3,(H,20,21,22,23).

What are the key properties of N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide?

N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 518.46 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156805620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).