About 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 59468498) has the molecular formula C29H32N6OS
and a molecular weight of 512.68 g/mol. Its IUPAC name is 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide |
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| PubChem CID | 59468498 |
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| Molecular Formula | C29H32N6OS |
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| Molecular Weight | 512.68 g/mol |
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| Exact Mass | 512.24 |
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| IUPAC Name | 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide |
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| SMILES | C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCC(N(C)C)C4)c3)n2)s1)c1ccccc1 |
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| InChI | InChI=1S/C29H32N6OS/c1-20(21-8-5-4-6-9-21)31-28(36)27-13-12-26(37-27)25-14-16-30-29(33-25)32-22-10-7-11-23(18-22)35-17-15-24(19-35)34(2)3/h4-14,16,18,20,24H,15,17,19H2,1-3H3,(H,31,36)(H,30,32,33)/t20-,24?/m1/s1 |
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| InChIKey | FXSFGXOQFHRAQM-CGHJUBPDSA-N |
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| XLogP | 5.58 |
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| TPSA | 73.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.68 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide (CID 59468498) is 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide is C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCC(N(C)C)C4)c3)n2)s1)c1ccccc1.
What is the InChIKey of 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is FXSFGXOQFHRAQM-CGHJUBPDSA-N. The full InChI is InChI=1S/C29H32N6OS/c1-20(21-8-5-4-6-9-21)31-28(36)27-13-12-26(37-27)25-14-16-30-29(33-25)32-22-10-7-11-23(18-22)35-17-15-24(19-35)34(2)3/h4-14,16,18,20,24H,15,17,19H2,1-3H3,(H,31,36)(H,30,32,33)/t20-,24?/m1/s1.
What are the key properties of 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 59468498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).