(2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
C111H115BrN26O15S — CID 160581378
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(=O)c1c(C2CCN(C(=O)CC3NC(=O)NC3=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCN(C(=O)CS(C)(=O)=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CO[C@H](C)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2C(C)=O)CC1.COc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCN(C(=O)[C@@H](C)O)CC5)nc34)cn2)cc1OC
InChIInChI=1S/C29H28N8O4.C28H30N6O3.C27H29BrN6O4.C27H28N6O4S/c1-16(38)24-25(18-9-11-36(12-10-18)23(39)13-22-28(40)35-29(41)33-22)34-27-20(15-32-37(27)26(24)30)19-7-8-21(31-14-19)17-5-3-2-4-6-17;1-17(35)24-25(20-11-13-33(14-12-20)28(36)18(2)37-3)32-27-22(16-31-34(27)26(24)29)21-9-10-23(30-15-21)19-7-5-4-6-8-19;1-15(35)27(36)33-10-8-16(9-11-33)24-23(28)25(29)34-26(32-24)19(14-31-34)18-4-6-20(30-13-18)17-5-7-21(37-2)22(12-17)38-3;1-17(34)24-25(19-10-12-32(13-11-19)23(35)16-38(2,36)37)31-27-21(15-30-33(27)26(24)28)20-8-9-22(29-14-20)18-6-4-3-5-7-18/h2-8,14-15,18,22H,9-13,30H2,1H3,(H2,33,35,40,41);4-10,15-16,18,20H,11-14,29H2,1-3H3;4-7,12-16,35H,8-11,29H2,1-3H3;3-9,14-15,19H,10-13,16,28H2,1-2H3/t;18-;15-;/m.11./s1
InChIKeyRBVFHXIEDZUOAV-HSSFWTTASA-N
MW2165.28 g/mol
LogP13.43
Rot. Bonds24
About (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
(2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 160581378) has the molecular formula C111H115BrN26O15S and a molecular weight of 2165.28 g/mol. Its IUPAC name is (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.
Molecular Properties
| Compound Name | (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one |
|---|---|
| PubChem CID | 160581378 |
| Molecular Formula | C111H115BrN26O15S |
| Molecular Weight | 2165.28 g/mol |
| Exact Mass | 2162.79 |
| IUPAC Name | (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one |
| SMILES | CC(=O)c1c(C2CCN(C(=O)CC3NC(=O)NC3=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCN(C(=O)CS(C)(=O)=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CO[C@H](C)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2C(C)=O)CC1.COc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCN(C(=O)[C@@H](C)O)CC5)nc34)cn2)cc1OC |
| InChI | InChI=1S/C29H28N8O4.C28H30N6O3.C27H29BrN6O4.C27H28N6O4S/c1-16(38)24-25(18-9-11-36(12-10-18)23(39)13-22-28(40)35-29(41)33-22)34-27-20(15-32-37(27)26(24)30)19-7-8-21(31-14-19)17-5-3-2-4-6-17;1-17(35)24-25(20-11-13-33(14-12-20)28(36)18(2)37-3)32-27-22(16-31-34(27)26(24)29)21-9-10-23(30-15-21)19-7-5-4-6-8-19;1-15(35)27(36)33-10-8-16(9-11-33)24-23(28)25(29)34-26(32-24)19(14-31-34)18-4-6-20(30-13-18)17-5-7-21(37-2)22(12-17)38-3;1-17(34)24-25(19-10-12-32(13-11-19)23(35)16-38(2,36)37)31-27-21(15-30-33(27)26(24)28)20-8-9-22(29-14-20)18-6-4-3-5-7-18/h2-8,14-15,18,22H,9-13,30H2,1H3,(H2,33,35,40,41);4-10,15-16,18,20H,11-14,29H2,1-3H3;4-7,12-16,35H,8-11,29H2,1-3H3;3-9,14-15,19H,10-13,16,28H2,1-2H3/t;18-;15-;/m.11./s1 |
| InChIKey | RBVFHXIEDZUOAV-HSSFWTTASA-N |
| XLogP | 13.43 |
| TPSA | 549.11 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 154 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2165.28 |
| LogP ≤ 5 | 13.43 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 35 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 160581378) is (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is CC(=O)c1c(C2CCN(C(=O)CC3NC(=O)NC3=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCN(C(=O)CS(C)(=O)=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CO[C@H](C)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2C(C)=O)CC1.COc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCN(C(=O)[C@@H](C)O)CC5)nc34)cn2)cc1OC.
What is the InChIKey of (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is RBVFHXIEDZUOAV-HSSFWTTASA-N. The full InChI is InChI=1S/C29H28N8O4.C28H30N6O3.C27H29BrN6O4.C27H28N6O4S/c1-16(38)24-25(18-9-11-36(12-10-18)23(39)13-22-28(40)35-29(41)33-22)34-27-20(15-32-37(27)26(24)30)19-7-8-21(31-14-19)17-5-3-2-4-6-17;1-17(35)24-25(20-11-13-33(14-12-20)28(36)18(2)37-3)32-27-22(16-31-34(27)26(24)29)21-9-10-23(30-15-21)19-7-5-4-6-8-19;1-15(35)27(36)33-10-8-16(9-11-33)24-23(28)25(29)34-26(32-24)19(14-31-34)18-4-6-20(30-13-18)17-5-7-21(37-2)22(12-17)38-3;1-17(34)24-25(19-10-12-32(13-11-19)23(35)16-38(2,36)37)31-27-21(15-30-33(27)26(24)28)20-8-9-22(29-14-20)18-6-4-3-5-7-18/h2-8,14-15,18,22H,9-13,30H2,1H3,(H2,33,35,40,41);4-10,15-16,18,20H,11-14,29H2,1-3H3;4-7,12-16,35H,8-11,29H2,1-3H3;3-9,14-15,19H,10-13,16,28H2,1-2H3/t;18-;15-;/m.11./s1.
What are the key properties of (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
(2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 2165.28 g/mol, XLogP of 13.43, 24 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methoxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylsulfonylethanone;5-[2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 160581378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160581378 — identifiers, structure, computed properties (public domain)
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