4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide
C144H157N37O12 — CID 158829690
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide
SMILESC=C1CCC(N2Cc3c(CCCCc4ncc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)[nH]4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(CCCCn4cnc(CCCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCc4ncc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)[nH]4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C49H54N12O4.C48H52N12O4.C47H51N13O4/c1-6-61-41(23-38(57-61)32-16-17-32)54-45-43-36-21-27(2)35(42-29(4)58-65-30(42)5)22-39(36)53-44(43)55-46(56-45)48(63)50-19-10-13-33-24-59(26-51-33)20-8-7-11-31-12-9-14-34-37(31)25-60(49(34)64)40-18-15-28(3)52-47(40)62;1-6-60-40(22-36(57-60)30-15-16-30)54-44-42-34-20-25(2)33(41-27(4)58-64-28(41)5)21-37(34)53-43(42)55-45(56-44)47(62)49-19-18-31-23-50-39(52-31)13-8-7-10-29-11-9-12-32-35(29)24-59(48(32)63)38-17-14-26(3)51-46(38)61;1-6-60-39(21-35(57-60)28-13-14-28)54-43-41-32-19-24(2)31(40-26(4)58-64-27(40)5)20-36(32)53-42(41)55-44(56-43)46(62)49-18-16-29-22-50-38(52-29)11-8-17-48-34-10-7-9-30-33(34)23-59(47(30)63)37-15-12-25(3)51-45(37)61/h9,12,14,21-24,26,32,40H,3,6-8,10-11,13,15-20,25H2,1-2,4-5H3,(H,50,63)(H,52,62)(H2,53,54,55,56);9,11-12,20-23,30,38H,3,6-8,10,13-19,24H2,1-2,4-5H3,(H,49,62)(H,50,52)(H,51,61)(H2,53,54,55,56);7,9-10,19-22,28,37,48H,3,6,8,11-18,23H2,1-2,4-5H3,(H,49,62)(H,50,52)(H,51,61)(H2,53,54,55,56)
InChIKeyIWWSVILGZZQQHN-UHFFFAOYSA-N
MW2598.09 g/mol
LogP22.41
Rot. Bonds46
About 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 158829690) has the molecular formula C144H157N37O12 and a molecular weight of 2598.09 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide.
Molecular Properties
| Compound Name | 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide |
|---|---|
| PubChem CID | 158829690 |
| Molecular Formula | C144H157N37O12 |
| Molecular Weight | 2598.09 g/mol |
| Exact Mass | 2596.28 |
| IUPAC Name | 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide |
| SMILES | C=C1CCC(N2Cc3c(CCCCc4ncc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)[nH]4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(CCCCn4cnc(CCCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCc4ncc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)[nH]4)cccc3C2=O)C(=O)N1 |
| InChI | InChI=1S/C49H54N12O4.C48H52N12O4.C47H51N13O4/c1-6-61-41(23-38(57-61)32-16-17-32)54-45-43-36-21-27(2)35(42-29(4)58-65-30(42)5)22-39(36)53-44(43)55-46(56-45)48(63)50-19-10-13-33-24-59(26-51-33)20-8-7-11-31-12-9-14-34-37(31)25-60(49(34)64)40-18-15-28(3)52-47(40)62;1-6-60-40(22-36(57-60)30-15-16-30)54-44-42-34-20-25(2)33(41-27(4)58-64-28(41)5)21-37(34)53-43(42)55-45(56-44)47(62)49-19-18-31-23-50-39(52-31)13-8-7-10-29-11-9-12-32-35(29)24-59(48(32)63)38-17-14-26(3)51-46(38)61;1-6-60-39(21-35(57-60)28-13-14-28)54-43-41-32-19-24(2)31(40-26(4)58-64-27(40)5)20-36(32)53-42(41)55-44(56-43)46(62)49-18-16-29-22-50-38(52-29)11-8-17-48-34-10-7-9-30-33(34)23-59(47(30)63)37-15-12-25(3)51-45(37)61/h9,12,14,21-24,26,32,40H,3,6-8,10-11,13,15-20,25H2,1-2,4-5H3,(H,50,63)(H,52,62)(H2,53,54,55,56);9,11-12,20-23,30,38H,3,6-8,10,13-19,24H2,1-2,4-5H3,(H,49,62)(H,50,52)(H,51,61)(H2,53,54,55,56);7,9-10,19-22,28,37,48H,3,6,8,11-18,23H2,1-2,4-5H3,(H,49,62)(H,50,52)(H,51,61)(H2,53,54,55,56) |
| InChIKey | IWWSVILGZZQQHN-UHFFFAOYSA-N |
| XLogP | 22.41 |
| TPSA | 615.09 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 193 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2598.09 |
| LogP ≤ 5 | 22.41 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 35 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide?
The IUPAC name of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide (CID 158829690) is 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide.
What is the SMILES notation for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide?
The canonical SMILES for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide is C=C1CCC(N2Cc3c(CCCCc4ncc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)[nH]4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(CCCCn4cnc(CCCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)c4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NCCCc4ncc(CCNC(=O)c5nc(Nc6cc(C7CC7)nn6CC)c6c(n5)[nH]c5cc(-c7c(C)noc7C)c(C)cc56)[nH]4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide?
The InChIKey is IWWSVILGZZQQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N12O4.C48H52N12O4.C47H51N13O4/c1-6-61-41(23-38(57-61)32-16-17-32)54-45-43-36-21-27(2)35(42-29(4)58-65-30(42)5)22-39(36)53-44(43)55-46(56-45)48(63)50-19-10-13-33-24-59(26-51-33)20-8-7-11-31-12-9-14-34-37(31)25-60(49(34)64)40-18-15-28(3)52-47(40)62;1-6-60-40(22-36(57-60)30-15-16-30)54-44-42-34-20-25(2)33(41-27(4)58-64-28(41)5)21-37(34)53-43(42)55-45(56-44)47(62)49-19-18-31-23-50-39(52-31)13-8-7-10-29-11-9-12-32-35(29)24-59(48(32)63)38-17-14-26(3)51-46(38)61;1-6-60-39(21-35(57-60)28-13-14-28)54-43-41-32-19-24(2)31(40-26(4)58-64-27(40)5)20-36(32)53-42(41)55-44(56-43)46(62)49-18-16-29-22-50-38(52-29)11-8-17-48-34-10-7-9-30-33(34)23-59(47(30)63)37-15-12-25(3)51-45(37)61/h9,12,14,21-24,26,32,40H,3,6-8,10-11,13,15-20,25H2,1-2,4-5H3,(H,50,63)(H,52,62)(H2,53,54,55,56);9,11-12,20-23,30,38H,3,6-8,10,13-19,24H2,1-2,4-5H3,(H,49,62)(H,50,52)(H,51,61)(H2,53,54,55,56);7,9-10,19-22,28,37,48H,3,6,8,11-18,23H2,1-2,4-5H3,(H,49,62)(H,50,52)(H,51,61)(H2,53,54,55,56).
What are the key properties of 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide?
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 2598.09 g/mol, XLogP of 22.41, 46 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[3-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[2-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]-1H-imidazol-5-yl]ethyl]-9H-pyrimido[4,5-b]indole-2-carboxamide;4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[3-[1-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]imidazol-4-yl]propyl]-9H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 158829690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158829690 — identifiers, structure, computed properties (public domain)
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