About 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one
1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one (PubChem CID 157059197) has the molecular formula C30H34N6OS
and a molecular weight of 526.71 g/mol. Its IUPAC name is 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one.
Molecular Properties
| Compound Name | 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one |
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| PubChem CID | 157059197 |
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| Molecular Formula | C30H34N6OS |
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| Molecular Weight | 526.71 g/mol |
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| Exact Mass | 526.25 |
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| IUPAC Name | 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one |
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| SMILES | CCC(=O)c1cccc(-c2csc3c(N)nc(Nc4ccc(N5CCC(N6CCCC6)CC5)cc4)nc23)c1 |
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| InChI | InChI=1S/C30H34N6OS/c1-2-26(37)21-7-5-6-20(18-21)25-19-38-28-27(25)33-30(34-29(28)31)32-22-8-10-23(11-9-22)36-16-12-24(13-17-36)35-14-3-4-15-35/h5-11,18-19,24H,2-4,12-17H2,1H3,(H3,31,32,33,34) |
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| InChIKey | ABCUUTYBQQZZBF-UHFFFAOYSA-N |
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| XLogP | 6.34 |
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| TPSA | 87.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.71 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one?
The IUPAC name of 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one (CID 157059197) is 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one is CCC(=O)c1cccc(-c2csc3c(N)nc(Nc4ccc(N5CCC(N6CCCC6)CC5)cc4)nc23)c1.
What is the InChIKey of 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one?
The InChIKey is ABCUUTYBQQZZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6OS/c1-2-26(37)21-7-5-6-20(18-21)25-19-38-28-27(25)33-30(34-29(28)31)32-22-8-10-23(11-9-22)36-16-12-24(13-17-36)35-14-3-4-15-35/h5-11,18-19,24H,2-4,12-17H2,1H3,(H3,31,32,33,34).
What are the key properties of 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one?
1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one has a molecular weight of 526.71 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propan-1-one is sourced from PubChem (CID 157059197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).