About (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone (PubChem CID 71233658) has the molecular formula C29H34N8O3
and a molecular weight of 542.64 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone.
Molecular Properties
| Compound Name | (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone |
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| PubChem CID | 71233658 |
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| Molecular Formula | C29H34N8O3 |
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| Molecular Weight | 542.64 g/mol |
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| Exact Mass | 542.28 |
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| IUPAC Name | (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone |
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| SMILES | CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCN6CCOCC6)ccn5)n4)ccc3[nH]2)CC1 |
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| InChI | InChI=1S/C29H34N8O3/c1-35-8-10-37(11-9-35)28(38)27-19-21-18-22(2-3-24(21)33-27)32-29-31-7-5-25(34-29)26-20-23(4-6-30-26)40-17-14-36-12-15-39-16-13-36/h2-7,18-20,33H,8-17H2,1H3,(H,31,32,34) |
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| InChIKey | XRVVQEFQKPVPNM-UHFFFAOYSA-N |
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| XLogP | 2.86 |
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| TPSA | 111.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 542.64 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone (CID 71233658) is (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone is CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCN6CCOCC6)ccn5)n4)ccc3[nH]2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone?
The InChIKey is XRVVQEFQKPVPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-35-8-10-37(11-9-35)28(38)27-19-21-18-22(2-3-24(21)33-27)32-29-31-7-5-25(34-29)26-20-23(4-6-30-26)40-17-14-36-12-15-39-16-13-36/h2-7,18-20,33H,8-17H2,1H3,(H,31,32,34).
What are the key properties of (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone?
(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone has a molecular weight of 542.64 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[5-[[4-[4-(2-morpholin-4-ylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 71233658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).