N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide
C42H49N7O6S — CID 121255678
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide
SMILESCOc1cc(Nc2ncc3cc(-c4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)ccc3n2)ccc1C(=O)NCCN1CCCC1
InChIInChI=1S/C42H49N7O6S/c1-26-10-11-28(39(50)46-35-22-30(42(2,3)4)23-36(38(35)55-6)48-56(7,52)53)21-33(26)27-12-15-34-29(20-27)25-44-41(47-34)45-31-13-14-32(37(24-31)54-5)40(51)43-16-19-49-17-8-9-18-49/h10-15,20-25,48H,8-9,16-19H2,1-7H3,(H,43,51)(H,46,50)(H,44,45,47)
InChIKeyQSWWPEMJXMKYQK-UHFFFAOYSA-N
MW779.96 g/mol
LogP7.11
Rot. Bonds13
About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide (PubChem CID 121255678) has the molecular formula C42H49N7O6S and a molecular weight of 779.96 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide |
|---|---|
| PubChem CID | 121255678 |
| Molecular Formula | C42H49N7O6S |
| Molecular Weight | 779.96 g/mol |
| Exact Mass | 779.35 |
| IUPAC Name | N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide |
| SMILES | COc1cc(Nc2ncc3cc(-c4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)ccc3n2)ccc1C(=O)NCCN1CCCC1 |
| InChI | InChI=1S/C42H49N7O6S/c1-26-10-11-28(39(50)46-35-22-30(42(2,3)4)23-36(38(35)55-6)48-56(7,52)53)21-33(26)27-12-15-34-29(20-27)25-44-41(47-34)45-31-13-14-32(37(24-31)54-5)40(51)43-16-19-49-17-8-9-18-49/h10-15,20-25,48H,8-9,16-19H2,1-7H3,(H,43,51)(H,46,50)(H,44,45,47) |
| InChIKey | QSWWPEMJXMKYQK-UHFFFAOYSA-N |
| XLogP | 7.11 |
| TPSA | 163.88 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 56 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 779.96 |
| LogP ≤ 5 | 7.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide (CID 121255678) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide is COc1cc(Nc2ncc3cc(-c4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)ccc3n2)ccc1C(=O)NCCN1CCCC1.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide?
The InChIKey is QSWWPEMJXMKYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O6S/c1-26-10-11-28(39(50)46-35-22-30(42(2,3)4)23-36(38(35)55-6)48-56(7,52)53)21-33(26)27-12-15-34-29(20-27)25-44-41(47-34)45-31-13-14-32(37(24-31)54-5)40(51)43-16-19-49-17-8-9-18-49/h10-15,20-25,48H,8-9,16-19H2,1-7H3,(H,43,51)(H,46,50)(H,44,45,47).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide has a molecular weight of 779.96 g/mol, XLogP of 7.11, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 121255678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 121255678 — identifiers, structure, computed properties (public domain)
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