About tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate
tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate (PubChem CID 66614031) has the molecular formula C28H27FN6O3S
and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate |
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| PubChem CID | 66614031 |
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| Molecular Formula | C28H27FN6O3S |
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| Molecular Weight | 546.63 g/mol |
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| Exact Mass | 546.18 |
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| IUPAC Name | tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate |
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| SMILES | COc1ccc(Cn2nccc2N(C(=O)OC(C)(C)C)c2nc(Sc3ccc(F)cc3)nc3[nH]ccc23)cc1 |
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| InChI | InChI=1S/C28H27FN6O3S/c1-28(2,3)38-27(36)35(23-14-16-31-34(23)17-18-5-9-20(37-4)10-6-18)25-22-13-15-30-24(22)32-26(33-25)39-21-11-7-19(29)8-12-21/h5-16H,17H2,1-4H3,(H,30,32,33) |
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| InChIKey | LQDYDTFZBZQAFW-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 98.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 546.63 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate (CID 66614031) is tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate is COc1ccc(Cn2nccc2N(C(=O)OC(C)(C)C)c2nc(Sc3ccc(F)cc3)nc3[nH]ccc23)cc1.
What is the InChIKey of tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate?
The InChIKey is LQDYDTFZBZQAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3S/c1-28(2,3)38-27(36)35(23-14-16-31-34(23)17-18-5-9-20(37-4)10-6-18)25-22-13-15-30-24(22)32-26(33-25)39-21-11-7-19(29)8-12-21/h5-16H,17H2,1-4H3,(H,30,32,33).
What are the key properties of tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate?
tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate has a molecular weight of 546.63 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluorophenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 66614031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).