About 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide
2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide (PubChem CID 139519447) has the molecular formula C30H33N7O3S
and a molecular weight of 571.71 g/mol. Its IUPAC name is 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide.
Molecular Properties
| Compound Name | 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide |
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| PubChem CID | 139519447 |
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| Molecular Formula | C30H33N7O3S |
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| Molecular Weight | 571.71 g/mol |
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| Exact Mass | 571.24 |
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| IUPAC Name | 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide |
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| SMILES | CCOc1cncc(-c2ccc(NC(=O)C(CC)c3nccc(N(Cc4ccc(OC)cc4)SC4CC4)n3)nc2)n1 |
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| InChI | InChI=1S/C30H33N7O3S/c1-4-24(30(38)35-26-13-8-21(16-33-26)25-17-31-18-28(34-25)40-5-2)29-32-15-14-27(36-29)37(41-23-11-12-23)19-20-6-9-22(39-3)10-7-20/h6-10,13-18,23-24H,4-5,11-12,19H2,1-3H3,(H,33,35,38) |
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| InChIKey | LHGYOINARZVNAP-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 115.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.71 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide?
The IUPAC name of 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide (CID 139519447) is 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide.
What is the SMILES notation for 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide?
The canonical SMILES for 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide is CCOc1cncc(-c2ccc(NC(=O)C(CC)c3nccc(N(Cc4ccc(OC)cc4)SC4CC4)n3)nc2)n1.
What is the InChIKey of 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide?
The InChIKey is LHGYOINARZVNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3S/c1-4-24(30(38)35-26-13-8-21(16-33-26)25-17-31-18-28(34-25)40-5-2)29-32-15-14-27(36-29)37(41-23-11-12-23)19-20-6-9-22(39-3)10-7-20/h6-10,13-18,23-24H,4-5,11-12,19H2,1-3H3,(H,33,35,38).
What are the key properties of 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide?
2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide has a molecular weight of 571.71 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]butanamide is sourced from PubChem (CID 139519447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).