5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
C85H106Br4N36 — CID 159889802
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1cnn2c(N)c(Br)c(N3CC[C@H](N)C3)nc12.CCc1cnn2c(N)cc(N3CC[C@H](N)C3)nc12.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1.Nc1c(Br)c(C2CCCNC2)nc2c(C3=CCC=C3)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(C3=CCC=C3)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(C3=CCC=C3)cnn12
InChIInChI=1S/C16H18BrN5.C15H18BrN7.C15H17BrN6.C15H18N6.C12H17BrN6.C12H18N6/c17-13-14(11-6-3-7-19-8-11)21-16-12(10-4-1-2-5-10)9-20-22(16)15(13)18;1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9;16-12-13(18)22-14(11(7-19-22)9-3-1-2-4-9)20-15(12)21-6-5-10(17)8-21;16-11-5-6-20(9-11)14-7-13(17)21-15(19-14)12(8-18-21)10-3-1-2-4-10;1-2-7-5-16-19-10(15)9(13)12(17-11(7)19)18-4-3-8(14)6-18;1-2-8-6-15-18-10(14)5-11(16-12(8)18)17-4-3-9(13)7-17/h1,4-5,9,11,19H,2-3,6-8,18H2;6-9,18H,2-5,17H2,1H3;1,3-4,7,10H,2,5-6,8,17-18H2;1,3-4,7-8,11H,2,5-6,9,16-17H2;5,8H,2-4,6,14-15H2,1H3;5-6,9H,2-4,7,13-14H2,1H3/t;;10-;11-;8-;9-/m..0000/s1
InChIKeyNUPJBAUTFSWXBP-NQCWMOOPSA-N
MW1951.65 g/mol
LogP9.56
Rot. Bonds12
About 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159889802) has the molecular formula C85H106Br4N36 and a molecular weight of 1951.65 g/mol. Its IUPAC name is 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
Molecular Properties
| Compound Name | 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine |
|---|---|
| PubChem CID | 159889802 |
| Molecular Formula | C85H106Br4N36 |
| Molecular Weight | 1951.65 g/mol |
| Exact Mass | 1946.61 |
| IUPAC Name | 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine |
| SMILES | CCc1cnn2c(N)c(Br)c(N3CC[C@H](N)C3)nc12.CCc1cnn2c(N)cc(N3CC[C@H](N)C3)nc12.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1.Nc1c(Br)c(C2CCCNC2)nc2c(C3=CCC=C3)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(C3=CCC=C3)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(C3=CCC=C3)cnn12 |
| InChI | InChI=1S/C16H18BrN5.C15H18BrN7.C15H17BrN6.C15H18N6.C12H17BrN6.C12H18N6/c17-13-14(11-6-3-7-19-8-11)21-16-12(10-4-1-2-5-10)9-20-22(16)15(13)18;1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9;16-12-13(18)22-14(11(7-19-22)9-3-1-2-4-9)20-15(12)21-6-5-10(17)8-21;16-11-5-6-20(9-11)14-7-13(17)21-15(19-14)12(8-18-21)10-3-1-2-4-10;1-2-7-5-16-19-10(15)9(13)12(17-11(7)19)18-4-3-8(14)6-18;1-2-8-6-15-18-10(14)5-11(16-12(8)18)17-4-3-9(13)7-17/h1,4-5,9,11,19H,2-3,6-8,18H2;6-9,18H,2-5,17H2,1H3;1,3-4,7,10H,2,5-6,8,17-18H2;1,3-4,7-8,11H,2,5-6,9,16-17H2;5,8H,2-4,6,14-15H2,1H3;5-6,9H,2-4,7,13-14H2,1H3/t;;10-;11-;8-;9-/m..0000/s1 |
| InChIKey | NUPJBAUTFSWXBP-NQCWMOOPSA-N |
| XLogP | 9.56 |
| TPSA | 496.18 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 125 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1951.65 |
| LogP ≤ 5 | 9.56 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 36 |
Frequently Asked Questions
What is the IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 159889802) is 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CCc1cnn2c(N)c(Br)c(N3CC[C@H](N)C3)nc12.CCc1cnn2c(N)cc(N3CC[C@H](N)C3)nc12.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1.Nc1c(Br)c(C2CCCNC2)nc2c(C3=CCC=C3)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(C3=CCC=C3)cnn12.Nc1cc(N2CC[C@H](N)C2)nc2c(C3=CCC=C3)cnn12.
What is the InChIKey of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NUPJBAUTFSWXBP-NQCWMOOPSA-N. The full InChI is InChI=1S/C16H18BrN5.C15H18BrN7.C15H17BrN6.C15H18N6.C12H17BrN6.C12H18N6/c17-13-14(11-6-3-7-19-8-11)21-16-12(10-4-1-2-5-10)9-20-22(16)15(13)18;1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9;16-12-13(18)22-14(11(7-19-22)9-3-1-2-4-9)20-15(12)21-6-5-10(17)8-21;16-11-5-6-20(9-11)14-7-13(17)21-15(19-14)12(8-18-21)10-3-1-2-4-10;1-2-7-5-16-19-10(15)9(13)12(17-11(7)19)18-4-3-8(14)6-18;1-2-8-6-15-18-10(14)5-11(16-12(8)18)17-4-3-9(13)7-17/h1,4-5,9,11,19H,2-3,6-8,18H2;6-9,18H,2-5,17H2,1H3;1,3-4,7,10H,2,5-6,8,17-18H2;1,3-4,7-8,11H,2,5-6,9,16-17H2;5,8H,2-4,6,14-15H2,1H3;5-6,9H,2-4,7,13-14H2,1H3/t;;10-;11-;8-;9-/m..0000/s1.
What are the key properties of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1951.65 g/mol, XLogP of 9.56, 12 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159889802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159889802 — identifiers, structure, computed properties (public domain)
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