About N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide
N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide (PubChem CID 121439044) has the molecular formula C33H41N5O2
and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide.
Molecular Properties
| Compound Name | N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide |
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| PubChem CID | 121439044 |
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| Molecular Formula | C33H41N5O2 |
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| Molecular Weight | 539.72 g/mol |
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| Exact Mass | 539.33 |
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| IUPAC Name | N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide |
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| SMILES | CN(C(=O)C1CCC1)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C(C)(C)N)cc3)nn2)CC1 |
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| InChI | InChI=1S/C33H41N5O2/c1-33(2,34)26-16-14-24(15-17-26)31-28(23-8-5-4-6-9-23)21-29(36-37-31)35-30(39)20-22-12-18-27(19-13-22)38(3)32(40)25-10-7-11-25/h4-6,8-9,14-17,21-22,25,27H,7,10-13,18-20,34H2,1-3H3,(H,35,36,39) |
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| InChIKey | JRGLQGSMSWPLEZ-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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| TPSA | 101.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 539.72 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide?
The IUPAC name of N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide (CID 121439044) is N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide.
What is the SMILES notation for N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide?
The canonical SMILES for N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide is CN(C(=O)C1CCC1)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C(C)(C)N)cc3)nn2)CC1.
What is the InChIKey of N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide?
The InChIKey is JRGLQGSMSWPLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2/c1-33(2,34)26-16-14-24(15-17-26)31-28(23-8-5-4-6-9-23)21-29(36-37-31)35-30(39)20-22-12-18-27(19-13-22)38(3)32(40)25-10-7-11-25/h4-6,8-9,14-17,21-22,25,27H,7,10-13,18-20,34H2,1-3H3,(H,35,36,39).
What are the key properties of N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide?
N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide has a molecular weight of 539.72 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide is sourced from PubChem (CID 121439044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).