About [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
[5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71233659) has the molecular formula C28H31N7O3
and a molecular weight of 513.60 g/mol. Its IUPAC name is [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 71233659 |
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| Molecular Formula | C28H31N7O3 |
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| Molecular Weight | 513.60 g/mol |
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| Exact Mass | 513.25 |
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| IUPAC Name | [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC6(CO)CC6)ccn5)n4)ccc3[nH]2)CC1 |
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| InChI | InChI=1S/C28H31N7O3/c1-34-10-12-35(13-11-34)26(37)25-15-19-14-20(2-3-22(19)32-25)31-27-30-9-5-23(33-27)24-16-21(4-8-29-24)38-18-28(17-36)6-7-28/h2-5,8-9,14-16,32,36H,6-7,10-13,17-18H2,1H3,(H,30,31,33) |
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| InChIKey | YHBLDKGGKIRSCS-UHFFFAOYSA-N |
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| XLogP | 3.30 |
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| TPSA | 119.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.60 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 71233659) is [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC6(CO)CC6)ccn5)n4)ccc3[nH]2)CC1.
What is the InChIKey of [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YHBLDKGGKIRSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-34-10-12-35(13-11-34)26(37)25-15-19-14-20(2-3-22(19)32-25)31-27-30-9-5-23(33-27)24-16-21(4-8-29-24)38-18-28(17-36)6-7-28/h2-5,8-9,14-16,32,36H,6-7,10-13,17-18H2,1H3,(H,30,31,33).
What are the key properties of [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 513.60 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71233659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).