About 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide
2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide (PubChem CID 134229867) has the molecular formula C26H27N7O3
and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide.
Molecular Properties
| Compound Name | 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide |
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| PubChem CID | 134229867 |
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| Molecular Formula | C26H27N7O3 |
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| Molecular Weight | 489.57 g/mol |
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| Exact Mass | 489.24 |
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| IUPAC Name | 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide |
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| SMILES | [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(C([2H])([2H])c2cncc(N3CCOCC3)c2)n1 |
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| InChI | InChI=1S/C26H27N7O3/c1-35-22-7-3-6-21-23(22)31-26(27)32-24(21)25(34)29-15-19-5-2-4-18(30-19)12-17-13-20(16-28-14-17)33-8-10-36-11-9-33/h2-7,13-14,16H,8-12,15H2,1H3,(H,29,34)(H2,27,31,32)/i12D2,15D2 |
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| InChIKey | WSTCDMRVYVQEEL-DXTIBEETSA-N |
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| XLogP | 2.37 |
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| TPSA | 128.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 489.57 |
| LogP ≤ 5 | 2.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide?
The IUPAC name of 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide (CID 134229867) is 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide?
The canonical SMILES for 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide is [2H]C([2H])(NC(=O)c1nc(N)nc2c(OC)cccc12)c1cccc(C([2H])([2H])c2cncc(N3CCOCC3)c2)n1.
What is the InChIKey of 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide?
The InChIKey is WSTCDMRVYVQEEL-DXTIBEETSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-35-22-7-3-6-21-23(22)31-26(27)32-24(21)25(34)29-15-19-5-2-4-18(30-19)12-17-13-20(16-28-14-17)33-8-10-36-11-9-33/h2-7,13-14,16H,8-12,15H2,1H3,(H,29,34)(H2,27,31,32)/i12D2,15D2.
What are the key properties of 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide?
2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[dideuterio-[6-[dideuterio-(5-morpholin-4-yl-3-pyridinyl)methyl]-2-pyridinyl]methyl]-8-methoxyquinazoline-4-carboxamide is sourced from PubChem (CID 134229867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).