About bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride
bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride (PubChem CID 158961346) has the molecular formula C34H39ClN14
and a molecular weight of 679.24 g/mol. Its IUPAC name is bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride.
Molecular Properties
| Compound Name | bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride |
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| PubChem CID | 158961346 |
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| Molecular Formula | C34H39ClN14 |
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| Molecular Weight | 679.24 g/mol |
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| Exact Mass | 678.32 |
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| IUPAC Name | bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride |
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| SMILES | Cl.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1 |
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| InChI | InChI=1S/2C17H19N7.ClH/c2*18-7-5-14(11-3-1-2-4-11)24-9-13(16(19)23-24)15-12-6-8-20-17(12)22-10-21-15;/h2*6,8-11,14H,1-5H2,(H2,19,23)(H,20,21,22);1H/t2*14-;/m11./s1 |
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| InChIKey | JNQRBPXHHNLBLU-XZPBZCASSA-N |
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| XLogP | 6.52 |
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| TPSA | 218.40 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 679.24 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride?
The IUPAC name of bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride (CID 158961346) is bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride.
What is the SMILES notation for bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride?
The canonical SMILES for bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride is Cl.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.
What is the InChIKey of bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride?
The InChIKey is JNQRBPXHHNLBLU-XZPBZCASSA-N. The full InChI is InChI=1S/2C17H19N7.ClH/c2*18-7-5-14(11-3-1-2-4-11)24-9-13(16(19)23-24)15-12-6-8-20-17(12)22-10-21-15;/h2*6,8-11,14H,1-5H2,(H2,19,23)(H,20,21,22);1H/t2*14-;/m11./s1.
What are the key properties of bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride?
bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride has a molecular weight of 679.24 g/mol, XLogP of 6.52, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride is sourced from PubChem (CID 158961346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).