4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
C104H99BrF2N20O12 — CID 160628379
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N.CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1.Cc1cc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)ccc1F
InChIInChI=1S/C27H27N5O4.C26H24FN5O3.C26H25N5O3.C25H23BrFN5O2/c1-15(33)23-24(17-3-5-18(6-4-17)27(34)35)31-26-21(14-30-32(26)25(23)28)19-9-12-22(29-13-19)16-7-10-20(36-2)11-8-16;1-14(33)22-23(16-2-4-17(5-3-16)26(34)35)31-25-20(13-30-32(25)24(22)28)18-8-11-21(29-12-18)15-6-9-19(27)10-7-15;1-15(32)22-23(17-7-9-18(10-8-17)26(33)34)30-25-20(14-29-31(25)24(22)27)19-11-12-21(28-13-19)16-5-3-2-4-6-16;1-13-10-16(6-8-19(13)27)20-9-7-17(11-29-20)18-12-30-32-23(28)21(26)22(31-24(18)32)14-2-4-15(5-3-14)25(33)34/h7-14,17-18H,3-6,28H2,1-2H3,(H,34,35);6-13,16-17H,2-5,28H2,1H3,(H,34,35);2-6,11-14,17-18H,7-10,27H2,1H3,(H,33,34);6-12,14-15H,2-5,28H2,1H3,(H,33,34)
InChIKeyRHPIPICVMKHAKW-UHFFFAOYSA-N
MW1938.96 g/mol
LogP19.56
Rot. Bonds20
About 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 160628379) has the molecular formula C104H99BrF2N20O12 and a molecular weight of 1938.96 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid |
|---|---|
| PubChem CID | 160628379 |
| Molecular Formula | C104H99BrF2N20O12 |
| Molecular Weight | 1938.96 g/mol |
| Exact Mass | 1936.69 |
| IUPAC Name | 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid |
| SMILES | CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N.CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1.Cc1cc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)ccc1F |
| InChI | InChI=1S/C27H27N5O4.C26H24FN5O3.C26H25N5O3.C25H23BrFN5O2/c1-15(33)23-24(17-3-5-18(6-4-17)27(34)35)31-26-21(14-30-32(26)25(23)28)19-9-12-22(29-13-19)16-7-10-20(36-2)11-8-16;1-14(33)22-23(16-2-4-17(5-3-16)26(34)35)31-25-20(13-30-32(25)24(22)28)18-8-11-21(29-12-18)15-6-9-19(27)10-7-15;1-15(32)22-23(17-7-9-18(10-8-17)26(33)34)30-25-20(14-29-31(25)24(22)27)19-11-12-21(28-13-19)16-5-3-2-4-6-16;1-13-10-16(6-8-19(13)27)20-9-7-17(11-29-20)18-12-30-32-23(28)21(26)22(31-24(18)32)14-2-4-15(5-3-14)25(33)34/h7-14,17-18H,3-6,28H2,1-2H3,(H,34,35);6-13,16-17H,2-5,28H2,1H3,(H,34,35);2-6,11-14,17-18H,7-10,27H2,1H3,(H,33,34);6-12,14-15H,2-5,28H2,1H3,(H,33,34) |
| InChIKey | RHPIPICVMKHAKW-UHFFFAOYSA-N |
| XLogP | 19.56 |
| TPSA | 486.04 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 139 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1938.96 |
| LogP ≤ 5 | 19.56 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 160628379) is 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccc(F)cc4)nc3)cnn2c1N.CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1.Cc1cc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)ccc1F.
What is the InChIKey of 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RHPIPICVMKHAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4.C26H24FN5O3.C26H25N5O3.C25H23BrFN5O2/c1-15(33)23-24(17-3-5-18(6-4-17)27(34)35)31-26-21(14-30-32(26)25(23)28)19-9-12-22(29-13-19)16-7-10-20(36-2)11-8-16;1-14(33)22-23(16-2-4-17(5-3-16)26(34)35)31-25-20(13-30-32(25)24(22)28)18-8-11-21(29-12-18)15-6-9-19(27)10-7-15;1-15(32)22-23(17-7-9-18(10-8-17)26(33)34)30-25-20(14-29-31(25)24(22)27)19-11-12-21(28-13-19)16-5-3-2-4-6-16;1-13-10-16(6-8-19(13)27)20-9-7-17(11-29-20)18-12-30-32-23(28)21(26)22(31-24(18)32)14-2-4-15(5-3-14)25(33)34/h7-14,17-18H,3-6,28H2,1-2H3,(H,34,35);6-13,16-17H,2-5,28H2,1H3,(H,34,35);2-6,11-14,17-18H,7-10,27H2,1H3,(H,33,34);6-12,14-15H,2-5,28H2,1H3,(H,33,34).
What are the key properties of 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 1938.96 g/mol, XLogP of 19.56, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160628379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160628379 — identifiers, structure, computed properties (public domain)
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