1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine

C62H70BrCl2N17O2S2 — CID 159872285

About 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine

1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine (PubChem CID 159872285) has the molecular formula C62H70BrCl2N17O2S2 and a molecular weight of 1300.30 g/mol. Its IUPAC name is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine
• PubChem CID: 159872285
• Molecular Formula: C62H70BrCl2N17O2S2
• Molecular Weight: 1300.30 g/mol
• Exact Mass: 1297.39
• IUPAC Name: 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine
• SMILES: CC1(N)CCN(c2cnc3c(n2)CN=C3Sc2ccccc2Cl)CC1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3ccccc3Cl)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
• InChI: InChI=1S/C25H27ClN6OS.C19H23BrN6O.C18H20ClN5S/c1-25(27)11-13-31(14-12-25)21-15-28-22-23(29-21)32(16-17-7-9-18(33-2)10-8-17)30-24(22)34-20-6-4-3-5-19(20)26;1-19(21)7-9-25(10-8-19)15-11-22-16-17(20)24-26(18(16)23-15)12-13-3-5-14(27-2)6-4-13;1-18(20)6-8-24(9-7-18)15-11-21-16-13(23-15)10-22-17(16)25-14-5-3-2-4-12(14)19/h3-10,15H,11-14,16,27H2,1-2H3;3-6,11H,7-10,12,21H2,1-2H3;2-5,11H,6-10,20H2,1H3
• InChIKey: NSMSYOIMUKPXEI-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 231.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.30
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine?

The IUPAC name of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine (CID 159872285) is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine.

What is the SMILES notation for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine?

The canonical SMILES for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2cnc3c(n2)CN=C3Sc2ccccc2Cl)CC1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3ccccc3Cl)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.

What is the InChIKey of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine?

The InChIKey is NSMSYOIMUKPXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6OS.C19H23BrN6O.C18H20ClN5S/c1-25(27)11-13-31(14-12-25)21-15-28-22-23(29-21)32(16-17-7-9-18(33-2)10-8-17)30-24(22)34-20-6-4-3-5-19(20)26;1-19(21)7-9-25(10-8-19)15-11-22-16-17(20)24-26(18(16)23-15)12-13-3-5-14(27-2)6-4-13;1-18(20)6-8-24(9-7-18)15-11-21-16-13(23-15)10-22-17(16)25-14-5-3-2-4-12(14)19/h3-10,15H,11-14,16,27H2,1-2H3;3-6,11H,7-10,12,21H2,1-2H3;2-5,11H,6-10,20H2,1H3.

What are the key properties of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine?

1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine has a molecular weight of 1300.30 g/mol, XLogP of 11.47, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2-chlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 159872285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).