Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate
C31H44N8O3 — CID 171771782
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACpropan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate
SMILESCCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(N2CC(C)(C)c3nc(C)ccc32)n1
InChIInChI=1S/C31H44N8O3/c1-10-41-26-16-25(38(9)14-13-37(7)8)22(32)15-23(26)35-30-33-17-21(29(40)42-19(2)3)28(36-30)39-18-31(5,6)27-24(39)12-11-20(4)34-27/h11-12,15-17,19H,10,13-14,18,32H2,1-9H3,(H,33,35,36)
InChIKeyNVNNDRZPYRQAJS-UHFFFAOYSA-N
MW576.75 g/mol
LogP4.90
Rot. Bonds11
About Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate
Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate (PubChem CID 171771782) has the molecular formula C31H44N8O3 and a molecular weight of 576.75 g/mol. Its IUPAC name is propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate |
|---|---|
| PubChem CID | 171771782 |
| Molecular Formula | C31H44N8O3 |
| Molecular Weight | 576.75 g/mol |
| Exact Mass | 576.35 |
| IUPAC Name | propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate |
| SMILES | CCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(N2CC(C)(C)c3nc(C)ccc32)n1 |
| InChI | InChI=1S/C31H44N8O3/c1-10-41-26-16-25(38(9)14-13-37(7)8)22(32)15-23(26)35-30-33-17-21(29(40)42-19(2)3)28(36-30)39-18-31(5,6)27-24(39)12-11-20(4)34-27/h11-12,15-17,19H,10,13-14,18,32H2,1-9H3,(H,33,35,36) |
| InChIKey | NVNNDRZPYRQAJS-UHFFFAOYSA-N |
| XLogP | 4.90 |
| TPSA | 121.97 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 576.75 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate (CID 171771782) is propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate is CCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(N2CC(C)(C)c3nc(C)ccc32)n1.
What is the InChIKey of Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?
The InChIKey is NVNNDRZPYRQAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O3/c1-10-41-26-16-25(38(9)14-13-37(7)8)22(32)15-23(26)35-30-33-17-21(29(40)42-19(2)3)28(36-30)39-18-31(5,6)27-24(39)12-11-20(4)34-27/h11-12,15-17,19H,10,13-14,18,32H2,1-9H3,(H,33,35,36).
What are the key properties of Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate?
Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate has a molecular weight of 576.75 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-ethoxyanilino]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 171771782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171771782 — identifiers, structure, computed properties (public domain)
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