About [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone
[3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone (PubChem CID 135142636) has the molecular formula C28H26N6O3S
and a molecular weight of 526.62 g/mol. Its IUPAC name is [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone.
Molecular Properties
| Compound Name | [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone |
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| PubChem CID | 135142636 |
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| Molecular Formula | C28H26N6O3S |
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| Molecular Weight | 526.62 g/mol |
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| Exact Mass | 526.18 |
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| IUPAC Name | [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone |
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| SMILES | [H]/N=c1\c2cc(OC)c(OC)cc2nc(SC)n1C1CN(C(=O)c2cc3ccc(-c4cccnc4)cc3[nH]2)C1 |
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| InChI | InChI=1S/C28H26N6O3S/c1-36-24-11-20-22(12-25(24)37-2)32-28(38-3)34(26(20)29)19-14-33(15-19)27(35)23-10-17-7-6-16(9-21(17)31-23)18-5-4-8-30-13-18/h4-13,19,29,31H,14-15H2,1-3H3/b29-26+ |
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| InChIKey | NKBAYWPPBFDXHF-PBBVDAKRSA-N |
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| XLogP | 4.50 |
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| TPSA | 109.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.62 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone?
The IUPAC name of [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone (CID 135142636) is [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone.
What is the SMILES notation for [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone?
The canonical SMILES for [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone is [H]/N=c1\c2cc(OC)c(OC)cc2nc(SC)n1C1CN(C(=O)c2cc3ccc(-c4cccnc4)cc3[nH]2)C1.
What is the InChIKey of [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone?
The InChIKey is NKBAYWPPBFDXHF-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H26N6O3S/c1-36-24-11-20-22(12-25(24)37-2)32-28(38-3)34(26(20)29)19-14-33(15-19)27(35)23-10-17-7-6-16(9-21(17)31-23)18-5-4-8-30-13-18/h4-13,19,29,31H,14-15H2,1-3H3/b29-26+.
What are the key properties of [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone?
[3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone has a molecular weight of 526.62 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone is sourced from PubChem (CID 135142636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).