About 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one
7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one (PubChem CID 170673193) has the molecular formula C33H31N9O
and a molecular weight of 569.67 g/mol. Its IUPAC name is 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one |
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| PubChem CID | 170673193 |
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| Molecular Formula | C33H31N9O |
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| Molecular Weight | 569.67 g/mol |
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| Exact Mass | 569.27 |
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| IUPAC Name | 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one |
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| SMILES | Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(-c5ccncc5)ccc(N(C)C)c4C3=O)cccc12 |
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| InChI | InChI=1S/C33H31N9O/c1-19-16-36-33(37-28-15-20(2)41(5)39-28)38-30(19)24-17-35-31-23(24)7-6-8-27(31)42-18-25-22(21-11-13-34-14-12-21)9-10-26(40(3)4)29(25)32(42)43/h6-17,35H,18H2,1-5H3,(H,36,37,38,39) |
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| InChIKey | UBTUSDGNUACEGX-UHFFFAOYSA-N |
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| XLogP | 6.01 |
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| TPSA | 107.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.67 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one?
The IUPAC name of 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one (CID 170673193) is 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one.
What is the SMILES notation for 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one?
The canonical SMILES for 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(-c5ccncc5)ccc(N(C)C)c4C3=O)cccc12.
What is the InChIKey of 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one?
The InChIKey is UBTUSDGNUACEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N9O/c1-19-16-36-33(37-28-15-20(2)41(5)39-28)38-30(19)24-17-35-31-23(24)7-6-8-27(31)42-18-25-22(21-11-13-34-14-12-21)9-10-26(40(3)4)29(25)32(42)43/h6-17,35H,18H2,1-5H3,(H,36,37,38,39).
What are the key properties of 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one?
7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one has a molecular weight of 569.67 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-pyridin-4-yl-3H-isoindol-1-one is sourced from PubChem (CID 170673193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).