About 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol
1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 127024590) has the molecular formula C30H31N7O2
and a molecular weight of 521.63 g/mol. Its IUPAC name is 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol.
Molecular Properties
| Compound Name | 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol |
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| PubChem CID | 127024590 |
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| Molecular Formula | C30H31N7O2 |
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| Molecular Weight | 521.63 g/mol |
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| Exact Mass | 521.25 |
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| IUPAC Name | 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol |
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| SMILES | Cc1nc(N[C@@H](C)c2cncc(-c3cnc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1 |
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| InChI | InChI=1S/C30H31N7O2/c1-18-17-39-28-5-4-21(11-26(18)28)27-12-29(36-20(3)35-27)34-19(2)22-10-23(14-31-13-22)24-15-32-30(33-16-24)37-8-6-25(38)7-9-37/h4-5,10-17,19,25,38H,6-9H2,1-3H3,(H,34,35,36)/t19-/m0/s1 |
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| InChIKey | GINJNAPCRFSXGP-IBGZPJMESA-N |
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| XLogP | 5.49 |
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| TPSA | 113.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.63 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol (CID 127024590) is 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol is Cc1nc(N[C@@H](C)c2cncc(-c3cnc(N4CCC(O)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is GINJNAPCRFSXGP-IBGZPJMESA-N. The full InChI is InChI=1S/C30H31N7O2/c1-18-17-39-28-5-4-21(11-26(18)28)27-12-29(36-20(3)35-27)34-19(2)22-10-23(14-31-13-22)24-15-32-30(33-16-24)37-8-6-25(38)7-9-37/h4-5,10-17,19,25,38H,6-9H2,1-3H3,(H,34,35,36)/t19-/m0/s1.
What are the key properties of 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol?
1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 521.63 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]-3-pyridinyl]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 127024590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).