About 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (PubChem CID 166070605) has the molecular formula C26H22ClFN8
and a molecular weight of 500.97 g/mol. Its IUPAC name is 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.
Molecular Properties
| Compound Name | 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile |
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| PubChem CID | 166070605 |
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| Molecular Formula | C26H22ClFN8 |
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| Molecular Weight | 500.97 g/mol |
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| Exact Mass | 500.16 |
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| IUPAC Name | 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile |
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| SMILES | Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC(N)(c6ccccc6F)CC5)nc(C#N)c34)ccc2n1 |
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| InChI | InChI=1S/C26H22ClFN8/c1-35-14-17-20(34-35)7-6-15(23(17)27)16-13-31-24-22(16)21(12-29)32-25(33-24)36-10-8-26(30,9-11-36)18-4-2-3-5-19(18)28/h2-7,13-14H,8-11,30H2,1H3,(H,31,32,33) |
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| InChIKey | IZAIVJSQICFSNX-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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| TPSA | 112.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.97 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (CID 166070605) is 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5CCC(N)(c6ccccc6F)CC5)nc(C#N)c34)ccc2n1.
What is the InChIKey of 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The InChIKey is IZAIVJSQICFSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN8/c1-35-14-17-20(34-35)7-6-15(23(17)27)16-13-31-24-22(16)21(12-29)32-25(33-24)36-10-8-26(30,9-11-36)18-4-2-3-5-19(18)28/h2-7,13-14H,8-11,30H2,1H3,(H,31,32,33).
What are the key properties of 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile has a molecular weight of 500.97 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(4-chloro-2-methylindazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166070605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).