About tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate
tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate (PubChem CID 21300385) has the molecular formula C33H37ClN6O4
and a molecular weight of 617.15 g/mol. Its IUPAC name is tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate |
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| PubChem CID | 21300385 |
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| Molecular Formula | C33H37ClN6O4 |
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| Molecular Weight | 617.15 g/mol |
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| Exact Mass | 616.26 |
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| IUPAC Name | tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate |
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| SMILES | CC(C)(C)OC(=O)N(CCCc1ccncc1)c1cncc(-c2cncc(N(C(=O)OC(C)(C)C)c3ccc(Cl)cc3)n2)c1 |
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| InChI | InChI=1S/C33H37ClN6O4/c1-32(2,3)43-30(41)39(17-7-8-23-13-15-35-16-14-23)27-18-24(19-36-20-27)28-21-37-22-29(38-28)40(31(42)44-33(4,5)6)26-11-9-25(34)10-12-26/h9-16,18-22H,7-8,17H2,1-6H3 |
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| InChIKey | WWUGXAHKIUANKO-UHFFFAOYSA-N |
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| XLogP | 8.03 |
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| TPSA | 110.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.15 |
| LogP ≤ 5 | 8.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate?
The IUPAC name of tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate (CID 21300385) is tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate is CC(C)(C)OC(=O)N(CCCc1ccncc1)c1cncc(-c2cncc(N(C(=O)OC(C)(C)C)c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate?
The InChIKey is WWUGXAHKIUANKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O4/c1-32(2,3)43-30(41)39(17-7-8-23-13-15-35-16-14-23)27-18-24(19-36-20-27)28-21-37-22-29(38-28)40(31(42)44-33(4,5)6)26-11-9-25(34)10-12-26/h9-16,18-22H,7-8,17H2,1-6H3.
What are the key properties of tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate?
tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate has a molecular weight of 617.15 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[6-[4-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-3-pyridinyl]-N-(3-pyridin-4-ylpropyl)carbamate is sourced from PubChem (CID 21300385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).