(7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
C154H211BrN30O20 — CID 157220986
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC.CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)N2CCC([C@@H]3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1.CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)O)CC1.CC(C)(C)OC(=O)NCCN1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.NCCN1CCN(C/C=C/C(=O)N2CCC([C@@H]3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1.O=C(O)/C=C/CBr
InChIInChI=1S/C40H53N7O5.C34H44N8O3.2C24H27N5O2.C16H28N2O4.C11H23N3O2.C4H5BrO2.CH4/c1-40(2,3)52-35(49)12-8-22-45-27-25-44(26-28-45)21-7-11-34(48)46-23-18-29(19-24-46)33-17-20-42-39-36(38(41)50)37(43-47(33)39)30-13-15-32(16-14-30)51-31-9-5-4-6-10-31;35-15-20-40-23-21-39(22-24-40)17-4-7-30(43)41-18-13-25(14-19-41)29-12-16-37-34-31(33(36)44)32(38-42(29)34)26-8-10-28(11-9-26)45-27-5-2-1-3-6-27;2*25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;1-16(2,3)22-15(21)7-5-9-18-12-10-17(11-13-18)8-4-6-14(19)20;1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14;5-3-1-2-4(6)7;/h4-7,9-11,13-16,29,33,42H,8,12,17-28H2,1-3H3,(H2,41,50);1-11,25,29,37H,12-24,35H2,(H2,36,44);2*1-9,16,20,26-27H,10-15H2,(H2,25,30);4,6H,5,7-13H2,1-3H3,(H,19,20);12H,4-9H2,1-3H3,(H,13,15);1-2H,3H2,(H,6,7);1H4/b11-7+;7-4+;;;6-4+;;2-1+;/t33-;29-;20-;;;;;/m000...../s1
InChIKeyASZJDXWMKBZBLI-WZTIKQTQSA-N
MW2882.48 g/mol
LogP19.54
Rot. Bonds44
About (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
(7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 157220986) has the molecular formula C154H211BrN30O20 and a molecular weight of 2882.48 g/mol. Its IUPAC name is (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
Molecular Properties
| Compound Name | (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide |
|---|---|
| PubChem CID | 157220986 |
| Molecular Formula | C154H211BrN30O20 |
| Molecular Weight | 2882.48 g/mol |
| Exact Mass | 2879.56 |
| IUPAC Name | (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide |
| SMILES | C.CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)N2CCC([C@@H]3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1.CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)O)CC1.CC(C)(C)OC(=O)NCCN1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.NCCN1CCN(C/C=C/C(=O)N2CCC([C@@H]3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1.O=C(O)/C=C/CBr |
| InChI | InChI=1S/C40H53N7O5.C34H44N8O3.2C24H27N5O2.C16H28N2O4.C11H23N3O2.C4H5BrO2.CH4/c1-40(2,3)52-35(49)12-8-22-45-27-25-44(26-28-45)21-7-11-34(48)46-23-18-29(19-24-46)33-17-20-42-39-36(38(41)50)37(43-47(33)39)30-13-15-32(16-14-30)51-31-9-5-4-6-10-31;35-15-20-40-23-21-39(22-24-40)17-4-7-30(43)41-18-13-25(14-19-41)29-12-16-37-34-31(33(36)44)32(38-42(29)34)26-8-10-28(11-9-26)45-27-5-2-1-3-6-27;2*25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;1-16(2,3)22-15(21)7-5-9-18-12-10-17(11-13-18)8-4-6-14(19)20;1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14;5-3-1-2-4(6)7;/h4-7,9-11,13-16,29,33,42H,8,12,17-28H2,1-3H3,(H2,41,50);1-11,25,29,37H,12-24,35H2,(H2,36,44);2*1-9,16,20,26-27H,10-15H2,(H2,25,30);4,6H,5,7-13H2,1-3H3,(H,19,20);12H,4-9H2,1-3H3,(H,13,15);1-2H,3H2,(H,6,7);1H4/b11-7+;7-4+;;;6-4+;;2-1+;/t33-;29-;20-;;;;;/m000...../s1 |
| InChIKey | ASZJDXWMKBZBLI-WZTIKQTQSA-N |
| XLogP | 19.54 |
| TPSA | 619.62 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 205 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2882.48 |
| LogP ≤ 5 | 19.54 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 41 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157220986) is (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C.CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)N2CCC([C@@H]3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1.CC(C)(C)OC(=O)CCCN1CCN(C/C=C/C(=O)O)CC1.CC(C)(C)OC(=O)NCCN1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCCC2C1CCNCC1.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCNCC1.NCCN1CCN(C/C=C/C(=O)N2CCC([C@@H]3CCNc4c(C(N)=O)c(-c5ccc(Oc6ccccc6)cc5)nn43)CC2)CC1.O=C(O)/C=C/CBr.
What is the InChIKey of (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ASZJDXWMKBZBLI-WZTIKQTQSA-N. The full InChI is InChI=1S/C40H53N7O5.C34H44N8O3.2C24H27N5O2.C16H28N2O4.C11H23N3O2.C4H5BrO2.CH4/c1-40(2,3)52-35(49)12-8-22-45-27-25-44(26-28-45)21-7-11-34(48)46-23-18-29(19-24-46)33-17-20-42-39-36(38(41)50)37(43-47(33)39)30-13-15-32(16-14-30)51-31-9-5-4-6-10-31;35-15-20-40-23-21-39(22-24-40)17-4-7-30(43)41-18-13-25(14-19-41)29-12-16-37-34-31(33(36)44)32(38-42(29)34)26-8-10-28(11-9-26)45-27-5-2-1-3-6-27;2*25-23(30)21-22(17-6-8-19(9-7-17)31-18-4-2-1-3-5-18)28-29-20(12-15-27-24(21)29)16-10-13-26-14-11-16;1-16(2,3)22-15(21)7-5-9-18-12-10-17(11-13-18)8-4-6-14(19)20;1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14;5-3-1-2-4(6)7;/h4-7,9-11,13-16,29,33,42H,8,12,17-28H2,1-3H3,(H2,41,50);1-11,25,29,37H,12-24,35H2,(H2,36,44);2*1-9,16,20,26-27H,10-15H2,(H2,25,30);4,6H,5,7-13H2,1-3H3,(H,19,20);12H,4-9H2,1-3H3,(H,13,15);1-2H,3H2,(H,6,7);1H4/b11-7+;7-4+;;;6-4+;;2-1+;/t33-;29-;20-;;;;;/m000...../s1.
What are the key properties of (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 2882.48 g/mol, XLogP of 19.54, 44 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(E)-4-bromobut-2-enoic acid;tert-butyl 4-[4-[(E)-4-[4-[(7S)-3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butanoate;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;methane;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157220986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157220986 — identifiers, structure, computed properties (public domain)
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