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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[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
SMILESCC1(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
InChIInChI=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
InChIKeyFUDJFKQHCCNWIU-UHFFFAOYSA-N
MW1369.19 g/mol
LogP12.78
Rot. Bonds12
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).
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Sources
- PubChem CID 158142766 — identifiers, structure, computed properties (public domain)
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