About N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride
N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride (PubChem CID 69037286) has the molecular formula C34H35Cl2FN6O2S
and a molecular weight of 681.67 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride.
Molecular Properties
| Compound Name | N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride |
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| PubChem CID | 69037286 |
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| Molecular Formula | C34H35Cl2FN6O2S |
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| Molecular Weight | 681.67 g/mol |
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| Exact Mass | 680.19 |
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| IUPAC Name | N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride |
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| SMILES | Cl.Cn1cc(Cc2cn(CC(=O)N(CCCN)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1 |
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| InChI | InChI=1S/C34H34ClFN6O2S.ClH/c1-40-19-26(18-38-40)17-29-21-42(34(39-33(29)44)45-23-25-5-13-31(36)14-6-25)22-32(43)41(16-2-15-37)20-24-3-7-27(8-4-24)28-9-11-30(35)12-10-28;/h3-14,18-19,21H,2,15-17,20,22-23,37H2,1H3;1H |
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| InChIKey | BMZIXTYSYZDUIZ-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 99.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.67 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride (CID 69037286) is N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride is Cl.Cn1cc(Cc2cn(CC(=O)N(CCCN)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1.
What is the InChIKey of N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride?
The InChIKey is BMZIXTYSYZDUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN6O2S.ClH/c1-40-19-26(18-38-40)17-29-21-42(34(39-33(29)44)45-23-25-5-13-31(36)14-6-25)22-32(43)41(16-2-15-37)20-24-3-7-27(8-4-24)28-9-11-30(35)12-10-28;/h3-14,18-19,21H,2,15-17,20,22-23,37H2,1H3;1H.
What are the key properties of N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride?
N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride has a molecular weight of 681.67 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 69037286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).