About tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 142750878) has the molecular formula C30H33ClN4O5
and a molecular weight of 565.07 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
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| PubChem CID | 142750878 |
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| Molecular Formula | C30H33ClN4O5 |
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| Molecular Weight | 565.07 g/mol |
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| Exact Mass | 564.21 |
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| IUPAC Name | tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate |
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| SMILES | COc1cccc(-c2ccc(Cn3ccc4c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc43)cc2)c1 |
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| InChI | InChI=1S/C30H33ClN4O5/c1-29(2,3)39-27(36)35(28(37)40-30(4,5)6)26-32-24(31)23-15-16-34(25(23)33-26)18-19-11-13-20(14-12-19)21-9-8-10-22(17-21)38-7/h8-17H,18H2,1-7H3 |
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| InChIKey | ZZOWTNHRFGZZCM-UHFFFAOYSA-N |
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| XLogP | 7.49 |
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| TPSA | 95.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.07 |
| LogP ≤ 5 | 7.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 142750878) is tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1cccc(-c2ccc(Cn3ccc4c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc43)cc2)c1.
What is the InChIKey of tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZZOWTNHRFGZZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O5/c1-29(2,3)39-27(36)35(28(37)40-30(4,5)6)26-32-24(31)23-15-16-34(25(23)33-26)18-19-11-13-20(14-12-19)21-9-8-10-22(17-21)38-7/h8-17H,18H2,1-7H3.
What are the key properties of tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 565.07 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 142750878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).