1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
C109H109Br5N30O8S3 — CID 158913912
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H25BrN6O2S.C22H23BrN6O2S.C22H21BrN6O.C21H21BrN6O2S.C21H19BrN6O/c1-14(2)33(31,32)29-9-7-15(8-10-29)21-20(24)22(25)30-23(28-21)18(13-27-30)17-11-16-5-3-4-6-19(16)26-12-17;1-13(2)32(30,31)28-8-7-15(12-28)20-19(23)21(24)29-22(27-20)17(11-26-29)16-9-14-5-3-4-6-18(14)25-10-16;1-13(30)28-8-6-14(7-9-28)20-19(23)21(24)29-22(27-20)17(12-26-29)16-10-15-4-2-3-5-18(15)25-11-16;1-31(29,30)27-8-6-13(7-9-27)19-18(22)20(23)28-21(26-19)16(12-25-28)15-10-14-4-2-3-5-17(14)24-11-15;1-12(29)27-7-6-14(11-27)19-18(22)20(23)28-21(26-19)16(10-25-28)15-8-13-4-2-3-5-17(13)24-9-15/h3-6,11-15H,7-10,25H2,1-2H3;3-6,9-11,13,15H,7-8,12,24H2,1-2H3;2-5,10-12,14H,6-9,24H2,1H3;2-5,10-13H,6-9,23H2,1H3;2-5,8-10,14H,6-7,11,23H2,1H3
InChIKeyJGZMDUHNVOAWIA-UHFFFAOYSA-N
MW2462.99 g/mol
LogP19.09
Rot. Bonds15
About 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158913912) has the molecular formula C109H109Br5N30O8S3 and a molecular weight of 2462.99 g/mol. Its IUPAC name is 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
Molecular Properties
| Compound Name | 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine |
|---|---|
| PubChem CID | 158913912 |
| Molecular Formula | C109H109Br5N30O8S3 |
| Molecular Weight | 2462.99 g/mol |
| Exact Mass | 2456.41 |
| IUPAC Name | 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine |
| SMILES | CC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1 |
| InChI | InChI=1S/C23H25BrN6O2S.C22H23BrN6O2S.C22H21BrN6O.C21H21BrN6O2S.C21H19BrN6O/c1-14(2)33(31,32)29-9-7-15(8-10-29)21-20(24)22(25)30-23(28-21)18(13-27-30)17-11-16-5-3-4-6-19(16)26-12-17;1-13(2)32(30,31)28-8-7-15(12-28)20-19(23)21(24)29-22(27-20)17(11-26-29)16-9-14-5-3-4-6-18(14)25-10-16;1-13(30)28-8-6-14(7-9-28)20-19(23)21(24)29-22(27-20)17(12-26-29)16-10-15-4-2-3-5-18(15)25-11-16;1-31(29,30)27-8-6-13(7-9-27)19-18(22)20(23)28-21(26-19)16(12-25-28)15-10-14-4-2-3-5-17(14)24-11-15;1-12(29)27-7-6-14(11-27)19-18(22)20(23)28-21(26-19)16(10-25-28)15-8-13-4-2-3-5-17(13)24-9-15/h3-6,11-15H,7-10,25H2,1-2H3;3-6,9-11,13,15H,7-8,12,24H2,1-2H3;2-5,10-12,14H,6-9,24H2,1H3;2-5,10-13H,6-9,23H2,1H3;2-5,8-10,14H,6-7,11,23H2,1H3 |
| InChIKey | JGZMDUHNVOAWIA-UHFFFAOYSA-N |
| XLogP | 19.09 |
| TPSA | 498.26 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 155 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2462.99 |
| LogP ≤ 5 | 19.09 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 158913912) is 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)C1.CC(C)S(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CS(=O)(=O)N1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JGZMDUHNVOAWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O2S.C22H23BrN6O2S.C22H21BrN6O.C21H21BrN6O2S.C21H19BrN6O/c1-14(2)33(31,32)29-9-7-15(8-10-29)21-20(24)22(25)30-23(28-21)18(13-27-30)17-11-16-5-3-4-6-19(16)26-12-17;1-13(2)32(30,31)28-8-7-15(12-28)20-19(23)21(24)29-22(27-20)17(11-26-29)16-9-14-5-3-4-6-18(14)25-10-16;1-13(30)28-8-6-14(7-9-28)20-19(23)21(24)29-22(27-20)17(12-26-29)16-10-15-4-2-3-5-18(15)25-11-16;1-31(29,30)27-8-6-13(7-9-27)19-18(22)20(23)28-21(26-19)16(12-25-28)15-10-14-4-2-3-5-17(14)24-11-15;1-12(29)27-7-6-14(11-27)19-18(22)20(23)28-21(26-19)16(10-25-28)15-8-13-4-2-3-5-17(13)24-9-15/h3-6,11-15H,7-10,25H2,1-2H3;3-6,9-11,13,15H,7-8,12,24H2,1-2H3;2-5,10-12,14H,6-9,24H2,1H3;2-5,10-13H,6-9,23H2,1H3;2-5,8-10,14H,6-7,11,23H2,1H3.
What are the key properties of 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2462.99 g/mol, XLogP of 19.09, 15 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone;1-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-1-yl]ethanone;6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158913912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158913912 — identifiers, structure, computed properties (public domain)
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