About 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol
4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol (PubChem CID 58425563) has the molecular formula C31H34FN7O
and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol.
Molecular Properties
| Compound Name | 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol |
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| PubChem CID | 58425563 |
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| Molecular Formula | C31H34FN7O |
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| Molecular Weight | 539.66 g/mol |
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| Exact Mass | 539.28 |
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| IUPAC Name | 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol |
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| SMILES | CC(C)n1cc(-c2cnc3c(c2)C(c2cc(C4(O)CCN(CCc5ccc(F)cc5)CC4)nc(N)n2)=CC3)cn1 |
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| InChI | InChI=1S/C31H34FN7O/c1-20(2)39-19-23(18-35-39)22-15-26-25(7-8-27(26)34-17-22)28-16-29(37-30(33)36-28)31(40)10-13-38(14-11-31)12-9-21-3-5-24(32)6-4-21/h3-7,15-20,40H,8-14H2,1-2H3,(H2,33,36,37) |
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| InChIKey | MKHREJJBGFLASS-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 105.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.66 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol?
The IUPAC name of 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol (CID 58425563) is 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol?
The canonical SMILES for 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol is CC(C)n1cc(-c2cnc3c(c2)C(c2cc(C4(O)CCN(CCc5ccc(F)cc5)CC4)nc(N)n2)=CC3)cn1.
What is the InChIKey of 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol?
The InChIKey is MKHREJJBGFLASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O/c1-20(2)39-19-23(18-35-39)22-15-26-25(7-8-27(26)34-17-22)28-16-29(37-30(33)36-28)31(40)10-13-38(14-11-31)12-9-21-3-5-24(32)6-4-21/h3-7,15-20,40H,8-14H2,1-2H3,(H2,33,36,37).
What are the key properties of 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol?
4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol has a molecular weight of 539.66 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-[3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-4-yl]-1-[2-(4-fluorophenyl)ethyl]piperidin-4-ol is sourced from PubChem (CID 58425563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).