About 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde
3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde (PubChem CID 174252150) has the molecular formula C30H29N7O2
and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde.
Molecular Properties
| Compound Name | 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde |
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| PubChem CID | 174252150 |
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| Molecular Formula | C30H29N7O2 |
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| Molecular Weight | 519.61 g/mol |
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| Exact Mass | 519.24 |
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| IUPAC Name | 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde |
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| SMILES | COc1c(C=O)cccc1NC1CCN(n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)CC1 |
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| InChI | InChI=1S/C30H29N7O2/c1-39-27-21(19-38)9-5-11-25(27)33-22-14-17-36(18-15-22)37-29(23-10-6-16-32-28(23)31)35-26-13-12-24(34-30(26)37)20-7-3-2-4-8-20/h2-13,16,19,22,33H,14-15,17-18H2,1H3,(H2,31,32) |
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| InChIKey | SCMJWXLFCDGTTG-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 111.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 | 519.61 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde?
The IUPAC name of 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde (CID 174252150) is 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde.
What is the SMILES notation for 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde?
The canonical SMILES for 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde is COc1c(C=O)cccc1NC1CCN(n2c(-c3cccnc3N)nc3ccc(-c4ccccc4)nc32)CC1.
What is the InChIKey of 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde?
The InChIKey is SCMJWXLFCDGTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-39-27-21(19-38)9-5-11-25(27)33-22-14-17-36(18-15-22)37-29(23-10-6-16-32-28(23)31)35-26-13-12-24(34-30(26)37)20-7-3-2-4-8-20/h2-13,16,19,22,33H,14-15,17-18H2,1H3,(H2,31,32).
What are the key properties of 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde?
3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde has a molecular weight of 519.61 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]piperidin-4-yl]amino]-2-methoxybenzaldehyde is sourced from PubChem (CID 174252150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).