About tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate (PubChem CID 171735262) has the molecular formula C26H27FN6O3S
and a molecular weight of 522.61 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate |
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| PubChem CID | 171735262 |
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| Molecular Formula | C26H27FN6O3S |
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| Molecular Weight | 522.61 g/mol |
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| Exact Mass | 522.18 |
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| IUPAC Name | tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate |
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| SMILES | [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)sc2-c2cnc(N)nc2)cc1F |
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| InChI | InChI=1S/C26H27FN6O3S/c1-26(2,3)36-25(35)32-17-6-5-9-33(14-17)23(34)21-11-18(15-7-8-20(29-4)19(27)10-15)22(37-21)16-12-30-24(28)31-13-16/h7-8,10-13,17H,5-6,9,14H2,1-3H3,(H,32,35)(H2,28,30,31)/t17-/m1/s1 |
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| InChIKey | NHKGLKLRSPOVMR-QGZVFWFLSA-N |
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| XLogP | 5.27 |
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| TPSA | 114.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.61 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate (CID 171735262) is tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)sc2-c2cnc(N)nc2)cc1F.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is NHKGLKLRSPOVMR-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-26(2,3)36-25(35)32-17-6-5-9-33(14-17)23(34)21-11-18(15-7-8-20(29-4)19(27)10-15)22(37-21)16-12-30-24(28)31-13-16/h7-8,10-13,17H,5-6,9,14H2,1-3H3,(H,32,35)(H2,28,30,31)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 522.61 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-(2-aminopyrimidin-5-yl)-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 171735262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).