About 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile
4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile (PubChem CID 118511893) has the molecular formula C26H24ClN5
and a molecular weight of 441.97 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile.
Molecular Properties
| Compound Name | 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile |
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| PubChem CID | 118511893 |
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| Molecular Formula | C26H24ClN5 |
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| Molecular Weight | 441.97 g/mol |
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| Exact Mass | 441.17 |
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| IUPAC Name | 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile |
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| SMILES | CC1CCC(Cn2cc(-c3ccccc3)c3nc(C#N)nc(-c4cncc(Cl)c4)c32)CC1 |
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| InChI | InChI=1S/C26H24ClN5/c1-17-7-9-18(10-8-17)15-32-16-22(19-5-3-2-4-6-19)25-26(32)24(30-23(12-28)31-25)20-11-21(27)14-29-13-20/h2-6,11,13-14,16-18H,7-10,15H2,1H3 |
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| InChIKey | GYUJBHVLINBVJB-UHFFFAOYSA-N |
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| XLogP | 6.51 |
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| TPSA | 67.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 441.97 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile (CID 118511893) is 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile is CC1CCC(Cn2cc(-c3ccccc3)c3nc(C#N)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile?
The InChIKey is GYUJBHVLINBVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5/c1-17-7-9-18(10-8-17)15-32-16-22(19-5-3-2-4-6-19)25-26(32)24(30-23(12-28)31-25)20-11-21(27)14-29-13-20/h2-6,11,13-14,16-18H,7-10,15H2,1H3.
What are the key properties of 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile?
4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile has a molecular weight of 441.97 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 118511893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).