About 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide
4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide (PubChem CID 67500437) has the molecular formula C28H31N9O2
and a molecular weight of 525.62 g/mol. Its IUPAC name is 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide.
Molecular Properties
| Compound Name | 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide |
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| PubChem CID | 67500437 |
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| Molecular Formula | C28H31N9O2 |
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| Molecular Weight | 525.62 g/mol |
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| Exact Mass | 525.26 |
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| IUPAC Name | 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide |
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| SMILES | CC(C)c1nn(-c2ccc(C(N)=O)cc2CN2CCOCC2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12 |
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| InChI | InChI=1S/C28H31N9O2/c1-18(2)26-25-24(36-16-22(31-17-36)21-13-32-34(3)14-21)6-7-30-28(25)37(33-26)23-5-4-19(27(29)38)12-20(23)15-35-8-10-39-11-9-35/h4-7,12-14,16-18H,8-11,15H2,1-3H3,(H2,29,38) |
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| InChIKey | DQBSQJHPICXACN-UHFFFAOYSA-N |
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| XLogP | 3.06 |
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| TPSA | 121.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.62 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide (CID 67500437) is 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide is CC(C)c1nn(-c2ccc(C(N)=O)cc2CN2CCOCC2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12.
What is the InChIKey of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide?
The InChIKey is DQBSQJHPICXACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-18(2)26-25-24(36-16-22(31-17-36)21-13-32-34(3)14-21)6-7-30-28(25)37(33-26)23-5-4-19(27(29)38)12-20(23)15-35-8-10-39-11-9-35/h4-7,12-14,16-18H,8-11,15H2,1-3H3,(H2,29,38).
What are the key properties of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide?
4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide has a molecular weight of 525.62 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 67500437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).