About (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol
(1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol (PubChem CID 51049600) has the molecular formula C25H30ClFN6O
and a molecular weight of 485.01 g/mol. Its IUPAC name is (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol.
Molecular Properties
| Compound Name | (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol |
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| PubChem CID | 51049600 |
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| Molecular Formula | C25H30ClFN6O |
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| Molecular Weight | 485.01 g/mol |
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| Exact Mass | 484.22 |
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| IUPAC Name | (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol |
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| SMILES | CC(C)[C@H](O)N(Cc1cccc(F)c1)c1nc(Nc2cccc(Cl)c2)c2c(n1)N(C(C)C)CN2 |
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| InChI | InChI=1S/C25H30ClFN6O/c1-15(2)24(34)32(13-17-7-5-9-19(27)11-17)25-30-22(29-20-10-6-8-18(26)12-20)21-23(31-25)33(14-28-21)16(3)4/h5-12,15-16,24,28,34H,13-14H2,1-4H3,(H,29,30,31)/t24-/m0/s1 |
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| InChIKey | XDGNIUHOKYJLLW-DEOSSOPVSA-N |
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| XLogP | 5.59 |
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| TPSA | 76.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.01 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol?
The IUPAC name of (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol (CID 51049600) is (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol?
The canonical SMILES for (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol is CC(C)[C@H](O)N(Cc1cccc(F)c1)c1nc(Nc2cccc(Cl)c2)c2c(n1)N(C(C)C)CN2.
What is the InChIKey of (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol?
The InChIKey is XDGNIUHOKYJLLW-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30ClFN6O/c1-15(2)24(34)32(13-17-7-5-9-19(27)11-17)25-30-22(29-20-10-6-8-18(26)12-20)21-23(31-25)33(14-28-21)16(3)4/h5-12,15-16,24,28,34H,13-14H2,1-4H3,(H,29,30,31)/t24-/m0/s1.
What are the key properties of (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol?
(1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol has a molecular weight of 485.01 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-[(3-fluorophenyl)methyl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 51049600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).