About [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone
[2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone (PubChem CID 118511904) has the molecular formula C25H22Cl2FN5O
and a molecular weight of 498.39 g/mol. Its IUPAC name is [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone.
Molecular Properties
| Compound Name | [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone |
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| PubChem CID | 118511904 |
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| Molecular Formula | C25H22Cl2FN5O |
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| Molecular Weight | 498.39 g/mol |
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| Exact Mass | 497.12 |
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| IUPAC Name | [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone |
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| SMILES | CC1CCC(Cn2c(C(=O)c3ncccc3F)cc3nc(Cl)nc(-c4cncc(Cl)c4)c32)CC1 |
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| InChI | InChI=1S/C25H22Cl2FN5O/c1-14-4-6-15(7-5-14)13-33-20(24(34)22-18(28)3-2-8-30-22)10-19-23(33)21(32-25(27)31-19)16-9-17(26)12-29-11-16/h2-3,8-12,14-15H,4-7,13H2,1H3 |
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| InChIKey | KUOPLBJJFDAXRM-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 73.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 498.39 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone?
The IUPAC name of [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone (CID 118511904) is [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone is CC1CCC(Cn2c(C(=O)c3ncccc3F)cc3nc(Cl)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone?
The InChIKey is KUOPLBJJFDAXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN5O/c1-14-4-6-15(7-5-14)13-33-20(24(34)22-18(28)3-2-8-30-22)10-19-23(33)21(32-25(27)31-19)16-9-17(26)12-29-11-16/h2-3,8-12,14-15H,4-7,13H2,1H3.
What are the key properties of [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone?
[2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone has a molecular weight of 498.39 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-6-yl]-(3-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 118511904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).