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

C62H68BrCl4N17O2S2 — CID 158142766

About 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine (PubChem CID 158142766) has the molecular formula C62H68BrCl4N17O2S2 and a molecular weight of 1369.19 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-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine
• PubChem CID: 158142766
• Molecular Formula: C62H68BrCl4N17O2S2
• Molecular Weight: 1369.19 g/mol
• Exact Mass: 1365.31
• IUPAC Name: 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine
• SMILES: CC1(N)CCN(c2cnc3c(n2)CN=C3Sc2cccc(Cl)c2Cl)CC1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3cccc(Cl)c3Cl)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
• InChI: InChI=1S/C25H26Cl2N6OS.C19H23BrN6O.C18H19Cl2N5S/c1-25(28)10-12-32(13-11-25)20-14-29-22-23(30-20)33(15-16-6-8-17(34-2)9-7-16)31-24(22)35-19-5-3-4-18(26)21(19)27;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(21)5-7-25(8-6-18)14-10-22-16-12(24-14)9-23-17(16)26-13-4-2-3-11(19)15(13)20/h3-9,14H,10-13,15,28H2,1-2H3;3-6,11H,7-10,12,21H2,1-2H3;2-4,10H,5-9,21H2,1H3
• InChIKey: FUDJFKQHCCNWIU-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 231.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.19
LogP ≤ 5	12.78
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-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine (CID 158142766) is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2cnc3c(n2)CN=C3Sc2cccc(Cl)c2Cl)CC1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3cccc(Cl)c3Cl)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-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine?

The InChIKey is FUDJFKQHCCNWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6OS.C19H23BrN6O.C18H19Cl2N5S/c1-25(28)10-12-32(13-11-25)20-14-29-22-23(30-20)33(15-16-6-8-17(34-2)9-7-16)31-24(22)35-19-5-3-4-18(26)21(19)27;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(21)5-7-25(8-6-18)14-10-22-16-12(24-14)9-23-17(16)26-13-4-2-3-11(19)15(13)20/h3-9,14H,10-13,15,28H2,1-2H3;3-6,11H,7-10,12,21H2,1-2H3;2-4,10H,5-9,21H2,1H3.

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-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine has a molecular weight of 1369.19 g/mol, XLogP of 12.78, 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-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[7-(2,3-dichlorophenyl)sulfanyl-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 158142766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).