About 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 66786316) has the molecular formula C30H37N7O2
and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.
Molecular Properties
| Compound Name | 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one |
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| PubChem CID | 66786316 |
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| Molecular Formula | C30H37N7O2 |
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| Molecular Weight | 527.67 g/mol |
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| Exact Mass | 527.30 |
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| IUPAC Name | 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one |
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| SMILES | COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2ccccc21 |
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| InChI | InChI=1S/C30H37N7O2/c1-39-15-5-14-37-27-8-3-2-7-26(27)35-29(37)23-6-4-13-36(20-23)28(38)17-25(31)16-21-9-11-22(12-10-21)24-18-33-30(32)34-19-24/h2-3,7-12,18-19,23,25H,4-6,13-17,20,31H2,1H3,(H2,32,33,34) |
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| InChIKey | XHEVCCSKSYZPHF-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 125.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.67 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one (CID 66786316) is 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4cnc(N)nc4)cc3)C2)nc2ccccc21.
What is the InChIKey of 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is XHEVCCSKSYZPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-39-15-5-14-37-27-8-3-2-7-26(27)35-29(37)23-6-4-13-36(20-23)28(38)17-25(31)16-21-9-11-22(12-10-21)24-18-33-30(32)34-19-24/h2-3,7-12,18-19,23,25H,4-6,13-17,20,31H2,1H3,(H2,32,33,34).
What are the key properties of 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one?
3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 527.67 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 66786316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).