About tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate
tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate (PubChem CID 68758779) has the molecular formula C30H30N6O2
and a molecular weight of 506.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate |
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| PubChem CID | 68758779 |
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| Molecular Formula | C30H30N6O2 |
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| Molecular Weight | 506.61 g/mol |
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| Exact Mass | 506.24 |
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| IUPAC Name | tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate |
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| SMILES | Cc1cccc(-c2nc(-c3cncc(-c4ccc(C(C)NC(=O)OC(C)(C)C)cc4)c3)c3cc[nH]c3n2)n1 |
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| InChI | InChI=1S/C30H30N6O2/c1-18-7-6-8-25(33-18)28-35-26(24-13-14-32-27(24)36-28)23-15-22(16-31-17-23)21-11-9-20(10-12-21)19(2)34-29(37)38-30(3,4)5/h6-17,19H,1-5H3,(H,34,37)(H,32,35,36) |
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| InChIKey | YQDTWFKDHQKSNK-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 105.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 506.61 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate (CID 68758779) is tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate is Cc1cccc(-c2nc(-c3cncc(-c4ccc(C(C)NC(=O)OC(C)(C)C)cc4)c3)c3cc[nH]c3n2)n1.
What is the InChIKey of tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate?
The InChIKey is YQDTWFKDHQKSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-18-7-6-8-25(33-18)28-35-26(24-13-14-32-27(24)36-28)23-15-22(16-31-17-23)21-11-9-20(10-12-21)19(2)34-29(37)38-30(3,4)5/h6-17,19H,1-5H3,(H,34,37)(H,32,35,36).
What are the key properties of tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate?
tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate has a molecular weight of 506.61 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 68758779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).