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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

C61H69BrCl2N18O2S2 — CID 160870456

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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 160870456) has the molecular formula C61H69BrCl2N18O2S2 and a molecular weight of 1301.29 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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
• PubChem CID: 160870456
• Molecular Formula: C61H69BrCl2N18O2S2
• Molecular Weight: 1301.29 g/mol
• Exact Mass: 1298.39
• 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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
• SMILES: CC1(N)CCN(c2cnc3c(Sc4ccccc4Cl)n[nH]c3n2)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.C17H19ClN6S/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;1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h3-10,15H,11-14,16,27H2,1-2H3;3-6,11H,7-10,12,21H2,1-2H3;2-5,10H,6-9,19H2,1H3,(H,21,22,23)
• InChIKey: SLRKNABVHYOZPE-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 247.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.29
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	4
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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 160870456) 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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2cnc3c(Sc4ccccc4Cl)n[nH]c3n2)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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?

The InChIKey is SLRKNABVHYOZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6OS.C19H23BrN6O.C17H19ClN6S/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;1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h3-10,15H,11-14,16,27H2,1-2H3;3-6,11H,7-10,12,21H2,1-2H3;2-5,10H,6-9,19H2,1H3,(H,21,22,23).

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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 1301.29 g/mol, XLogP of 11.44, 13 rotatable bonds, 4 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-[3-(2-chlorophenyl)sulfanyl-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 160870456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).