1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride

C21H26FN7O2S — CID 139527561

About 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride

1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride (PubChem CID 139527561) has the molecular formula C21H26FN7O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride.

Molecular Properties

• Compound Name: 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride
• PubChem CID: 139527561
• Molecular Formula: C21H26FN7O2S
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.19
• IUPAC Name: 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride
• SMILES: CC1(CN)CCN(c2cnc3c(N4CCCc5c4cccc5S(=O)(=O)F)n[nH]c3n2)CC1
• InChI: InChI=1S/C21H26FN7O2S/c1-21(13-23)7-10-28(11-8-21)17-12-24-18-19(25-17)26-27-20(18)29-9-3-4-14-15(29)5-2-6-16(14)32(22,30)31/h2,5-6,12H,3-4,7-11,13,23H2,1H3,(H,25,26,27)
• InChIKey: OKOIWSBLSNYVID-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 121.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride?

The IUPAC name of 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride (CID 139527561) is 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride.

What is the SMILES notation for 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride?

The canonical SMILES for 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride is CC1(CN)CCN(c2cnc3c(N4CCCc5c4cccc5S(=O)(=O)F)n[nH]c3n2)CC1.

What is the InChIKey of 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride?

The InChIKey is OKOIWSBLSNYVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O2S/c1-21(13-23)7-10-28(11-8-21)17-12-24-18-19(25-17)26-27-20(18)29-9-3-4-14-15(29)5-2-6-16(14)32(22,30)31/h2,5-6,12H,3-4,7-11,13,23H2,1H3,(H,25,26,27).

What are the key properties of 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride?

1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride has a molecular weight of 459.55 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-sulfonyl fluoride is sourced from PubChem (CID 139527561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).