About tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 68517227) has the molecular formula C38H47FN6O4
and a molecular weight of 670.83 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate |
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| PubChem CID | 68517227 |
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| Molecular Formula | C38H47FN6O4 |
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| Molecular Weight | 670.83 g/mol |
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| Exact Mass | 670.36 |
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| IUPAC Name | tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate |
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| SMILES | COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc([C@@H](C)N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)cnc3F)nc(C)n2)cc1 |
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| InChI | InChI=1S/C38H47FN6O4/c1-25-22-43(37(46)49-38(4,5)6)17-18-45(25)26(2)30-19-33(36(39)40-21-30)34-20-35(42-27(3)41-34)44(23-28-9-13-31(47-7)14-10-28)24-29-11-15-32(48-8)16-12-29/h9-16,19-21,25-26H,17-18,22-24H2,1-8H3/t25-,26+/m0/s1 |
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| InChIKey | RHWYXEWYBBYKPP-IZZNHLLZSA-N |
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| XLogP | 7.21 |
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| TPSA | 93.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 670.83 |
| LogP ≤ 5 | 7.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate (CID 68517227) is tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc([C@@H](C)N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)cnc3F)nc(C)n2)cc1.
What is the InChIKey of tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is RHWYXEWYBBYKPP-IZZNHLLZSA-N. The full InChI is InChI=1S/C38H47FN6O4/c1-25-22-43(37(46)49-38(4,5)6)17-18-45(25)26(2)30-19-33(36(39)40-21-30)34-20-35(42-27(3)41-34)44(23-28-9-13-31(47-7)14-10-28)24-29-11-15-32(48-8)16-12-29/h9-16,19-21,25-26H,17-18,22-24H2,1-8H3/t25-,26+/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 670.83 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(1R)-1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 68517227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).