About 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile
2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile (PubChem CID 158710998) has the molecular formula C30H31N7O2
and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile.
Molecular Properties
| Compound Name | 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile |
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| PubChem CID | 158710998 |
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| Molecular Formula | C30H31N7O2 |
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| Molecular Weight | 521.63 g/mol |
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| Exact Mass | 521.25 |
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| IUPAC Name | 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile |
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| SMILES | CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OCC6(CC#N)CC6)ccn5)n4)ccc3[nH]2)CC1 |
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| InChI | InChI=1S/C30H31N7O2/c1-36-12-14-37(15-13-36)29(38)27-18-22-16-21(2-3-24(22)34-27)17-28-33-11-5-25(35-28)26-19-23(4-10-32-26)39-20-30(6-7-30)8-9-31/h2-5,10-11,16,18-19,34H,6-8,12-15,17,20H2,1H3 |
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| InChIKey | IISFSSOPWHKIMM-UHFFFAOYSA-N |
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| XLogP | 4.07 |
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| TPSA | 111.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 521.63 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile (CID 158710998) is 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile is CN1CCN(C(=O)c2cc3cc(Cc4nccc(-c5cc(OCC6(CC#N)CC6)ccn5)n4)ccc3[nH]2)CC1.
What is the InChIKey of 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile?
The InChIKey is IISFSSOPWHKIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-36-12-14-37(15-13-36)29(38)27-18-22-16-21(2-3-24(22)34-27)17-28-33-11-5-25(35-28)26-19-23(4-10-32-26)39-20-30(6-7-30)8-9-31/h2-5,10-11,16,18-19,34H,6-8,12-15,17,20H2,1H3.
What are the key properties of 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile?
2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile has a molecular weight of 521.63 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]methyl]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 158710998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).