6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
C99H110Br6N32OS — CID 157437132
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1.Cc1cccc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c([C@@H]4CCNC4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c([C@H]4CCCCO4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c([C@H]4CCCCS4)nc23)c1.Nc1c(Br)c(C2CCCNC2)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C18H20BrN5.C17H19BrN6.C17H18BrN5.C16H18BrN5O.C16H18BrN5S.C15H17BrN6/c1-11-4-2-5-12(8-11)14-10-22-24-17(20)15(19)16(23-18(14)24)13-6-3-7-21-9-13;1-10-4-5-11(8-21-10)13-9-22-24-16(19)14(18)15(23-17(13)24)12-3-2-6-20-7-12;18-14-15(12-7-4-8-20-9-12)22-17-13(10-21-23(17)16(14)19)11-5-2-1-3-6-11;2*1-21-6-5-10(9-21)11-8-19-22-15(18)13(17)14(20-16(11)22)12-4-2-3-7-23-12;1-21-5-3-10(8-21)11-7-19-22-14(17)12(16)13(20-15(11)22)9-2-4-18-6-9/h2,4-5,8,10,13,21H,3,6-7,9,20H2,1H3;4-5,8-9,12,20H,2-3,6-7,19H2,1H3;1-3,5-6,10,12,20H,4,7-9,19H2;2*5-6,8-9,12H,2-4,7,18H2,1H3;3,5,7-9,18H,2,4,6,17H2,1H3/t;;;2*12-;9-/m...111/s1
InChIKeyBRFXHKLHZUNSEU-HZJBCHFGSA-N
MW2275.68 g/mol
LogP19.15
Rot. Bonds12
About 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157437132) has the molecular formula C99H110Br6N32OS and a molecular weight of 2275.68 g/mol. Its IUPAC name is 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
Molecular Properties
| Compound Name | 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine |
|---|---|
| PubChem CID | 157437132 |
| Molecular Formula | C99H110Br6N32OS |
| Molecular Weight | 2275.68 g/mol |
| Exact Mass | 2268.44 |
| IUPAC Name | 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine |
| SMILES | Cc1ccc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1.Cc1cccc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c([C@@H]4CCNC4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c([C@H]4CCCCO4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c([C@H]4CCCCS4)nc23)c1.Nc1c(Br)c(C2CCCNC2)nc2c(-c3ccccc3)cnn12 |
| InChI | InChI=1S/C18H20BrN5.C17H19BrN6.C17H18BrN5.C16H18BrN5O.C16H18BrN5S.C15H17BrN6/c1-11-4-2-5-12(8-11)14-10-22-24-17(20)15(19)16(23-18(14)24)13-6-3-7-21-9-13;1-10-4-5-11(8-21-10)13-9-22-24-16(19)14(18)15(23-17(13)24)12-3-2-6-20-7-12;18-14-15(12-7-4-8-20-9-12)22-17-13(10-21-23(17)16(14)19)11-5-2-1-3-6-11;2*1-21-6-5-10(9-21)11-8-19-22-15(18)13(17)14(20-16(11)22)12-4-2-3-7-23-12;1-21-5-3-10(8-21)11-7-19-22-14(17)12(16)13(20-15(11)22)9-2-4-18-6-9/h2,4-5,8,10,13,21H,3,6-7,9,20H2,1H3;4-5,8-9,12,20H,2-3,6-7,19H2,1H3;1-3,5-6,10,12,20H,4,7-9,19H2;2*5-6,8-9,12H,2-4,7,18H2,1H3;3,5,7-9,18H,2,4,6,17H2,1H3/t;;;2*12-;9-/m...111/s1 |
| InChIKey | BRFXHKLHZUNSEU-HZJBCHFGSA-N |
| XLogP | 19.15 |
| TPSA | 422.29 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 139 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2275.68 |
| LogP ≤ 5 | 19.15 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 34 |
Frequently Asked Questions
What is the IUPAC name of 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 157437132) is 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is Cc1ccc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1.Cc1cccc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c([C@@H]4CCNC4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c([C@H]4CCCCO4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c([C@H]4CCCCS4)nc23)c1.Nc1c(Br)c(C2CCCNC2)nc2c(-c3ccccc3)cnn12.
What is the InChIKey of 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BRFXHKLHZUNSEU-HZJBCHFGSA-N. The full InChI is InChI=1S/C18H20BrN5.C17H19BrN6.C17H18BrN5.C16H18BrN5O.C16H18BrN5S.C15H17BrN6/c1-11-4-2-5-12(8-11)14-10-22-24-17(20)15(19)16(23-18(14)24)13-6-3-7-21-9-13;1-10-4-5-11(8-21-10)13-9-22-24-16(19)14(18)15(23-17(13)24)12-3-2-6-20-7-12;18-14-15(12-7-4-8-20-9-12)22-17-13(10-21-23(17)16(14)19)11-5-2-1-3-6-11;2*1-21-6-5-10(9-21)11-8-19-22-15(18)13(17)14(20-16(11)22)12-4-2-3-7-23-12;1-21-5-3-10(8-21)11-7-19-22-14(17)12(16)13(20-15(11)22)9-2-4-18-6-9/h2,4-5,8,10,13,21H,3,6-7,9,20H2,1H3;4-5,8-9,12,20H,2-3,6-7,19H2,1H3;1-3,5-6,10,12,20H,4,7-9,19H2;2*5-6,8-9,12H,2-4,7,18H2,1H3;3,5,7-9,18H,2,4,6,17H2,1H3/t;;;2*12-;9-/m...111/s1.
What are the key properties of 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2275.68 g/mol, XLogP of 19.15, 12 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3-methylphenyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methyl-3-pyridinyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-oxan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(1-methylpyrrol-3-yl)-5-[(2R)-thian-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157437132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157437132 — identifiers, structure, computed properties (public domain)
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