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

C58H72BrN21O2S2 — CID 159155487

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

1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine (PubChem CID 159155487) has the molecular formula C58H72BrN21O2S2 and a molecular weight of 1239.40 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-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-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-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine
• PubChem CID: 159155487
• Molecular Formula: C58H72BrN21O2S2
• Molecular Weight: 1239.40 g/mol
• Exact Mass: 1237.48
• IUPAC Name: 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine
• SMILES: COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3nccn3C)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.Cn1ccnc1SC1=NCc2nc(N3CCC(C)(N)CC3)cnc21
• InChI: InChI=1S/C23H28N8OS.C19H23BrN6O.C16H21N7S/c1-23(24)8-11-30(12-9-23)18-14-26-19-20(27-18)31(15-16-4-6-17(32-3)7-5-16)28-21(19)33-22-25-10-13-29(22)2;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;1-16(17)3-6-23(7-4-16)12-10-19-13-11(21-12)9-20-14(13)24-15-18-5-8-22(15)2/h4-7,10,13-14H,8-9,11-12,15,24H2,1-3H3;3-6,11H,7-10,12,21H2,1-2H3;5,8,10H,3-4,6-7,9,17H2,1-2H3
• InChIKey: KJVKNPJKVWIFHP-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 267.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.40
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-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-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine (CID 159155487) is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-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-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-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-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine is COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3nccn3C)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.Cn1ccnc1SC1=NCc2nc(N3CCC(C)(N)CC3)cnc21.

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

The InChIKey is KJVKNPJKVWIFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8OS.C19H23BrN6O.C16H21N7S/c1-23(24)8-11-30(12-9-23)18-14-26-19-20(27-18)31(15-16-4-6-17(32-3)7-5-16)28-21(19)33-22-25-10-13-29(22)2;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;1-16(17)3-6-23(7-4-16)12-10-19-13-11(21-12)9-20-14(13)24-15-18-5-8-22(15)2/h4-7,10,13-14H,8-9,11-12,15,24H2,1-3H3;3-6,11H,7-10,12,21H2,1-2H3;5,8,10H,3-4,6-7,9,17H2,1-2H3.

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-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine?

1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine has a molecular weight of 1239.40 g/mol, XLogP of 7.63, 12 rotatable bonds, 3 hydrogen bond donors, and 25 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-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)sulfanylpyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-(1-methylimidazol-2-yl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine is sourced from PubChem (CID 159155487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).