3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
C96H97Br3N30O10S — CID 158839025
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)N1CCCC(c2cc(N)n3ncc(-c4cnc5ccccc5c4)c3n2)C1.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CCC(C(=O)O)C4)nc23)cn1.Nc1c(Br)c(C2CCCN(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(N2CCC(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H21BrN6O2.C21H19BrN6O2.C21H22N6O2S.C16H17BrN6O2.C16H18N6O2/c23-19-20(14-5-3-7-28(11-14)12-18(30)31)27-22-16(10-26-29(22)21(19)24)15-8-13-4-1-2-6-17(13)25-9-15;22-18-19(23)28-20(26-21(18)27-6-5-12(11-27)7-17(29)30)15(10-25-28)14-8-13-3-1-2-4-16(13)24-9-14;1-30(28,29)26-8-4-6-15(13-26)19-10-20(22)27-21(25-19)17(12-24-27)16-9-14-5-2-3-7-18(14)23-11-16;1-22-7-10(5-19-22)11-6-20-23-14(18)12(17)13(21-15(11)23)8-2-3-9(4-8)16(24)25;1-21-8-11(6-18-21)12-7-19-22-14(17)5-13(20-15(12)22)9-2-3-10(4-9)16(23)24/h1-2,4,6,8-10,14H,3,5,7,11-12,24H2,(H,30,31);1-4,8-10,12H,5-7,11,23H2,(H,29,30);2-3,5,7,9-12,15H,4,6,8,13,22H2,1H3;5-9H,2-4,18H2,1H3,(H,24,25);5-10H,2-4,17H2,1H3,(H,23,24)
InChIKeyIXZQMGCFJXRYNR-UHFFFAOYSA-N
MW2102.81 g/mol
LogP13.93
Rot. Bonds17
About 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158839025) has the molecular formula C96H97Br3N30O10S and a molecular weight of 2102.81 g/mol. Its IUPAC name is 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
Molecular Properties
| Compound Name | 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine |
|---|---|
| PubChem CID | 158839025 |
| Molecular Formula | C96H97Br3N30O10S |
| Molecular Weight | 2102.81 g/mol |
| Exact Mass | 2098.53 |
| IUPAC Name | 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine |
| SMILES | CS(=O)(=O)N1CCCC(c2cc(N)n3ncc(-c4cnc5ccccc5c4)c3n2)C1.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CCC(C(=O)O)C4)nc23)cn1.Nc1c(Br)c(C2CCCN(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(N2CCC(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12 |
| InChI | InChI=1S/C22H21BrN6O2.C21H19BrN6O2.C21H22N6O2S.C16H17BrN6O2.C16H18N6O2/c23-19-20(14-5-3-7-28(11-14)12-18(30)31)27-22-16(10-26-29(22)21(19)24)15-8-13-4-1-2-6-17(13)25-9-15;22-18-19(23)28-20(26-21(18)27-6-5-12(11-27)7-17(29)30)15(10-25-28)14-8-13-3-1-2-4-16(13)24-9-14;1-30(28,29)26-8-4-6-15(13-26)19-10-20(22)27-21(25-19)17(12-24-27)16-9-14-5-2-3-7-18(14)23-11-16;1-22-7-10(5-19-22)11-6-20-23-14(18)12(17)13(21-15(11)23)8-2-3-9(4-8)16(24)25;1-21-8-11(6-18-21)12-7-19-22-14(17)5-13(20-15(12)22)9-2-3-10(4-9)16(23)24/h1-2,4,6,8-10,14H,3,5,7,11-12,24H2,(H,30,31);1-4,8-10,12H,5-7,11,23H2,(H,29,30);2-3,5,7,9-12,15H,4,6,8,13,22H2,1H3;5-9H,2-4,18H2,1H3,(H,24,25);5-10H,2-4,17H2,1H3,(H,23,24) |
| InChIKey | IXZQMGCFJXRYNR-UHFFFAOYSA-N |
| XLogP | 13.93 |
| TPSA | 548.42 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 140 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2102.81 |
| LogP ≤ 5 | 13.93 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 35 |
Frequently Asked Questions
What is the IUPAC name of 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 158839025) is 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)N1CCCC(c2cc(N)n3ncc(-c4cnc5ccccc5c4)c3n2)C1.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)cc(C4CCC(C(=O)O)C4)nc23)cn1.Nc1c(Br)c(C2CCCN(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(N2CCC(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IXZQMGCFJXRYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O2.C21H19BrN6O2.C21H22N6O2S.C16H17BrN6O2.C16H18N6O2/c23-19-20(14-5-3-7-28(11-14)12-18(30)31)27-22-16(10-26-29(22)21(19)24)15-8-13-4-1-2-6-17(13)25-9-15;22-18-19(23)28-20(26-21(18)27-6-5-12(11-27)7-17(29)30)15(10-25-28)14-8-13-3-1-2-4-16(13)24-9-14;1-30(28,29)26-8-4-6-15(13-26)19-10-20(22)27-21(25-19)17(12-24-27)16-9-14-5-2-3-7-18(14)23-11-16;1-22-7-10(5-19-22)11-6-20-23-14(18)12(17)13(21-15(11)23)8-2-3-9(4-8)16(24)25;1-21-8-11(6-18-21)12-7-19-22-14(17)5-13(20-15(12)22)9-2-3-10(4-9)16(23)24/h1-2,4,6,8-10,14H,3,5,7,11-12,24H2,(H,30,31);1-4,8-10,12H,5-7,11,23H2,(H,29,30);2-3,5,7,9-12,15H,4,6,8,13,22H2,1H3;5-9H,2-4,18H2,1H3,(H,24,25);5-10H,2-4,17H2,1H3,(H,23,24).
What are the key properties of 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2102.81 g/mol, XLogP of 13.93, 17 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid;2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]acetic acid;3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclopentane-1-carboxylic acid;5-(1-methylsulfonylpiperidin-3-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158839025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158839025 — identifiers, structure, computed properties (public domain)
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