6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine
C88H90Cl2N14O3 — CID 158734376
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine
SMILESCCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.NCc1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(CNC3)C2)cc1
InChIInChI=1S/C28H28ClN5O.C19H18N2.C19H22N2.C13H14N2.C9H8ClN3O2/c1-2-24-25(34-16-22(29)15-31-27(34)32-24)26(35)30-14-19-8-10-20(11-9-19)21-12-28(13-21)17-33(18-28)23-6-4-3-5-7-23;1-20-17-9-7-15(8-10-17)16-11-19(12-16)13-21(14-19)18-5-3-2-4-6-18;20-12-15-6-8-16(9-7-15)17-10-19(11-17)13-21(14-19)18-4-2-1-3-5-18;1-14-12-4-2-10(3-5-12)11-6-13(7-11)8-15-9-13;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6/h3-11,15-16,21H,2,12-14,17-18H2,1H3,(H,30,35);2-10,16H,11-14H2;1-9,17H,10-14,20H2;2-5,11,15H,6-9H2;3-4H,2H2,1H3,(H,14,15)
InChIKeyILMLPMVCTDCZFZ-UHFFFAOYSA-N
MW1462.69 g/mol
LogP17.76
Rot. Bonds14
About 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine
6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine (PubChem CID 158734376) has the molecular formula C88H90Cl2N14O3 and a molecular weight of 1462.69 g/mol. Its IUPAC name is 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine.
Molecular Properties
| Compound Name | 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine |
|---|---|
| PubChem CID | 158734376 |
| Molecular Formula | C88H90Cl2N14O3 |
| Molecular Weight | 1462.69 g/mol |
| Exact Mass | 1460.67 |
| IUPAC Name | 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine |
| SMILES | CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.NCc1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(CNC3)C2)cc1 |
| InChI | InChI=1S/C28H28ClN5O.C19H18N2.C19H22N2.C13H14N2.C9H8ClN3O2/c1-2-24-25(34-16-22(29)15-31-27(34)32-24)26(35)30-14-19-8-10-20(11-9-19)21-12-28(13-21)17-33(18-28)23-6-4-3-5-7-23;1-20-17-9-7-15(8-10-17)16-11-19(12-16)13-21(14-19)18-5-3-2-4-6-18;20-12-15-6-8-16(9-7-15)17-10-19(11-17)13-21(14-19)18-4-2-1-3-5-18;1-14-12-4-2-10(3-5-12)11-6-13(7-11)8-15-9-13;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6/h3-11,15-16,21H,2,12-14,17-18H2,1H3,(H,30,35);2-10,16H,11-14H2;1-9,17H,10-14,20H2;2-5,11,15H,6-9H2;3-4H,2H2,1H3,(H,14,15) |
| InChIKey | ILMLPMVCTDCZFZ-UHFFFAOYSA-N |
| XLogP | 17.76 |
| TPSA | 183.27 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 107 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1462.69 |
| LogP ≤ 5 | 17.76 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine?
The IUPAC name of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine (CID 158734376) is 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine.
What is the SMILES notation for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine?
The canonical SMILES for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine is CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.CCc1nc2ncc(Cl)cn2c1C(=O)O.NCc1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(C2)CN(c2ccccc2)C3)cc1.[C-]#[N+]c1ccc(C2CC3(CNC3)C2)cc1.
What is the InChIKey of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine?
The InChIKey is ILMLPMVCTDCZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O.C19H18N2.C19H22N2.C13H14N2.C9H8ClN3O2/c1-2-24-25(34-16-22(29)15-31-27(34)32-24)26(35)30-14-19-8-10-20(11-9-19)21-12-28(13-21)17-33(18-28)23-6-4-3-5-7-23;1-20-17-9-7-15(8-10-17)16-11-19(12-16)13-21(14-19)18-5-3-2-4-6-18;20-12-15-6-8-16(9-7-15)17-10-19(11-17)13-21(14-19)18-4-2-1-3-5-18;1-14-12-4-2-10(3-5-12)11-6-13(7-11)8-15-9-13;1-2-6-7(8(14)15)13-4-5(10)3-11-9(13)12-6/h3-11,15-16,21H,2,12-14,17-18H2,1H3,(H,30,35);2-10,16H,11-14H2;1-9,17H,10-14,20H2;2-5,11,15H,6-9H2;3-4H,2H2,1H3,(H,14,15).
What are the key properties of 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine?
6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine has a molecular weight of 1462.69 g/mol, XLogP of 17.76, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethylimidazo[1,2-a]pyrimidine-3-carboxylic acid;6-chloro-2-ethyl-N-[[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide;6-(4-isocyanophenyl)-2-azaspiro[3.3]heptane;6-(4-isocyanophenyl)-2-phenyl-2-azaspiro[3.3]heptane;[4-(2-phenyl-2-azaspiro[3.3]heptan-6-yl)phenyl]methanamine is sourced from PubChem (CID 158734376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158734376 — identifiers, structure, computed properties (public domain)
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