About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide (PubChem CID 164517102) has the molecular formula C30H33N9O2
and a molecular weight of 551.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide.
Molecular Properties
| Compound Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide |
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| PubChem CID | 164517102 |
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| Molecular Formula | C30H33N9O2 |
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| Molecular Weight | 551.66 g/mol |
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| Exact Mass | 551.28 |
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| IUPAC Name | N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide |
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| SMILES | COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncn2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1 |
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| InChI | InChI=1S/C30H33N9O2/c1-37(2)14-15-38(3)27-17-28(41-5)25(16-24(27)34-29(40)23-10-12-31-19-33-23)36-30-32-13-11-22(35-30)21-18-39(4)26-9-7-6-8-20(21)26/h6-13,16-19H,14-15H2,1-5H3,(H,34,40)(H,32,35,36) |
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| InChIKey | YISSGLCFSAVMBW-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 113.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.66 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide (CID 164517102) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide is COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncn2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide?
The InChIKey is YISSGLCFSAVMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-37(2)14-15-38(3)27-17-28(41-5)25(16-24(27)34-29(40)23-10-12-31-19-33-23)36-30-32-13-11-22(35-30)21-18-39(4)26-9-7-6-8-20(21)26/h6-13,16-19H,14-15H2,1-5H3,(H,34,40)(H,32,35,36).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide has a molecular weight of 551.66 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 164517102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).