About tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate
tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate (PubChem CID 158438567) has the molecular formula C32H48N8O3
and a molecular weight of 592.79 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate |
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| PubChem CID | 158438567 |
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| Molecular Formula | C32H48N8O3 |
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| Molecular Weight | 592.79 g/mol |
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| Exact Mass | 592.38 |
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| IUPAC Name | tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate |
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| SMILES | COC1(CCN2CCN(C(=O)OC(C)(C)C)CC2)CCN(c2nccc(Cc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1 |
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| InChI | InChI=1S/C32H48N8O3/c1-23(2)40-24(3)35-27-22-34-26(21-28(27)40)20-25-8-12-33-29(36-25)38-14-10-32(42-7,11-15-38)9-13-37-16-18-39(19-17-37)30(41)43-31(4,5)6/h8,12,21-23H,9-11,13-20H2,1-7H3 |
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| InChIKey | BBJWOJHEGAQFCM-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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| TPSA | 101.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 592.79 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate (CID 158438567) is tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate is COC1(CCN2CCN(C(=O)OC(C)(C)C)CC2)CCN(c2nccc(Cc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is BBJWOJHEGAQFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N8O3/c1-23(2)40-24(3)35-27-22-34-26(21-28(27)40)20-25-8-12-33-29(36-25)38-14-10-32(42-7,11-15-38)9-13-37-16-18-39(19-17-37)30(41)43-31(4,5)6/h8,12,21-23H,9-11,13-20H2,1-7H3.
What are the key properties of tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 592.79 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 158438567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).