About 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine
6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 167455269) has the molecular formula C22H38N10O
and a molecular weight of 458.62 g/mol. Its IUPAC name is 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine.
Molecular Properties
| Compound Name | 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine |
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| PubChem CID | 167455269 |
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| Molecular Formula | C22H38N10O |
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| Molecular Weight | 458.62 g/mol |
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| Exact Mass | 458.32 |
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| IUPAC Name | 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine |
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| SMILES | CC(C)NCCCn1cc(CNc2nc(NC3CCNCC3)cc(N3CCOCC3)n2)nn1 |
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| InChI | InChI=1S/C22H38N10O/c1-17(2)24-6-3-9-32-16-19(29-30-32)15-25-22-27-20(26-18-4-7-23-8-5-18)14-21(28-22)31-10-12-33-13-11-31/h14,16-18,23-24H,3-13,15H2,1-2H3,(H2,25,26,27,28) |
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| InChIKey | HEROODKKLFDXFB-UHFFFAOYSA-N |
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| XLogP | 1.07 |
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| TPSA | 117.08 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 458.62 |
| LogP ≤ 5 | 1.07 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine (CID 167455269) is 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine is CC(C)NCCCn1cc(CNc2nc(NC3CCNCC3)cc(N3CCOCC3)n2)nn1.
What is the InChIKey of 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is HEROODKKLFDXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N10O/c1-17(2)24-6-3-9-32-16-19(29-30-32)15-25-22-27-20(26-18-4-7-23-8-5-18)14-21(28-22)31-10-12-33-13-11-31/h14,16-18,23-24H,3-13,15H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine?
6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 458.62 g/mol, XLogP of 1.07, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-morpholin-4-yl-4-N-piperidin-4-yl-2-N-[[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167455269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).