About 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide
5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide (PubChem CID 53464283) has the molecular formula C31H39N7O3
and a molecular weight of 557.70 g/mol. Its IUPAC name is 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide.
Molecular Properties
| Compound Name | 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide |
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| PubChem CID | 53464283 |
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| Molecular Formula | C31H39N7O3 |
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| Molecular Weight | 557.70 g/mol |
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| Exact Mass | 557.31 |
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| IUPAC Name | 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2cc(CNC(C)C)c(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1 |
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| InChI | InChI=1S/C31H39N7O3/c1-20(2)33-17-23-14-28(41-29(23)31(4,5)6)30(39)34-24-8-7-21(3)27(15-24)38-19-26(35-36-38)22-13-25(18-32-16-22)37-9-11-40-12-10-37/h7-8,13-16,18-20,33H,9-12,17H2,1-6H3,(H,34,39) |
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| InChIKey | HQGOGKHAZOPAGY-UHFFFAOYSA-N |
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| XLogP | 5.12 |
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| TPSA | 110.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.70 |
| LogP ≤ 5 | 5.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide (CID 53464283) is 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide is Cc1ccc(NC(=O)c2cc(CNC(C)C)c(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.
What is the InChIKey of 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide?
The InChIKey is HQGOGKHAZOPAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-20(2)33-17-23-14-28(41-29(23)31(4,5)6)30(39)34-24-8-7-21(3)27(15-24)38-19-26(35-36-38)22-13-25(18-32-16-22)37-9-11-40-12-10-37/h7-8,13-16,18-20,33H,9-12,17H2,1-6H3,(H,34,39).
What are the key properties of 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide?
5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]-4-[(propan-2-ylamino)methyl]furan-2-carboxamide is sourced from PubChem (CID 53464283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).