About 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 59128371) has the molecular formula C27H24ClN7O2
and a molecular weight of 513.99 g/mol. Its IUPAC name is 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide.
Molecular Properties
| Compound Name | 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide |
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| PubChem CID | 59128371 |
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| Molecular Formula | C27H24ClN7O2 |
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| Molecular Weight | 513.99 g/mol |
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| Exact Mass | 513.17 |
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| IUPAC Name | 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide |
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| SMILES | N#CC1(c2ccccc2Cl)CCN(C(=O)c2cc3c(NCC(N)=O)nc(-c4ccccc4)nc3[nH]2)CC1 |
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| InChI | InChI=1S/C27H24ClN7O2/c28-20-9-5-4-8-19(20)27(16-29)10-12-35(13-11-27)26(37)21-14-18-24(31-15-22(30)36)33-23(34-25(18)32-21)17-6-2-1-3-7-17/h1-9,14H,10-13,15H2,(H2,30,36)(H2,31,32,33,34) |
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| InChIKey | GIIBLUMORXJDTP-UHFFFAOYSA-N |
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| XLogP | 3.87 |
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| TPSA | 140.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.99 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The IUPAC name of 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 59128371) is 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide is N#CC1(c2ccccc2Cl)CCN(C(=O)c2cc3c(NCC(N)=O)nc(-c4ccccc4)nc3[nH]2)CC1.
What is the InChIKey of 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The InChIKey is GIIBLUMORXJDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O2/c28-20-9-5-4-8-19(20)27(16-29)10-12-35(13-11-27)26(37)21-14-18-24(31-15-22(30)36)33-23(34-25(18)32-21)17-6-2-1-3-7-17/h1-9,14H,10-13,15H2,(H2,30,36)(H2,31,32,33,34).
What are the key properties of 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 513.99 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(2-chlorophenyl)-4-cyanopiperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 59128371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).