About [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71233755) has the molecular formula C25H26ClN7O2
and a molecular weight of 491.98 g/mol. Its IUPAC name is [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 71233755 |
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| Molecular Formula | C25H26ClN7O2 |
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| Molecular Weight | 491.98 g/mol |
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| Exact Mass | 491.18 |
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| IUPAC Name | [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | COCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 |
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| InChI | InChI=1S/C25H26ClN7O2/c1-32-7-9-33(10-8-32)24(34)22-13-17-12-18(14-19(26)23(17)30-22)29-25-28-6-4-20(31-25)21-11-16(15-35-2)3-5-27-21/h3-6,11-14,30H,7-10,15H2,1-2H3,(H,28,29,31) |
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| InChIKey | QFOYDVLXWHVQMR-UHFFFAOYSA-N |
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| XLogP | 3.95 |
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| TPSA | 99.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 491.98 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 71233755) is [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is COCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.
What is the InChIKey of [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QFOYDVLXWHVQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-32-7-9-33(10-8-32)24(34)22-13-17-12-18(14-19(26)23(17)30-22)29-25-28-6-4-20(31-25)21-11-16(15-35-2)3-5-27-21/h3-6,11-14,30H,7-10,15H2,1-2H3,(H,28,29,31).
What are the key properties of [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 491.98 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71233755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).