About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide (PubChem CID 155671275) has the molecular formula C30H39N7O3
and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide.
Molecular Properties
| Compound Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide |
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| PubChem CID | 155671275 |
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| Molecular Formula | C30H39N7O3 |
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| Molecular Weight | 545.69 g/mol |
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| Exact Mass | 545.31 |
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| IUPAC Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide |
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| SMILES | CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C |
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| InChI | InChI=1S/C30H39N7O3/c1-6-29(39)32-24-18-25(28(40-5)19-27(24)36(4)16-15-35(2)3)34-30-31-13-12-23(33-30)22-20-37(14-9-17-38)26-11-8-7-10-21(22)26/h7-8,10-13,18-20,38H,6,9,14-17H2,1-5H3,(H,32,39)(H,31,33,34) |
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| InChIKey | SXMUBPOUNKVXGB-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 107.78 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.69 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide (CID 155671275) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide is CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
The InChIKey is SXMUBPOUNKVXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-6-29(39)32-24-18-25(28(40-5)19-27(24)36(4)16-15-35(2)3)34-30-31-13-12-23(33-30)22-20-37(14-9-17-38)26-11-8-7-10-21(22)26/h7-8,10-13,18-20,38H,6,9,14-17H2,1-5H3,(H,32,39)(H,31,33,34).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide has a molecular weight of 545.69 g/mol, XLogP of 4.58, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(3-hydroxypropyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide is sourced from PubChem (CID 155671275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).