About [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
[4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 164616092) has the molecular formula C30H41N7O4S2
and a molecular weight of 627.84 g/mol. Its IUPAC name is [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 164616092 |
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| Molecular Formula | C30H41N7O4S2 |
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| Molecular Weight | 627.84 g/mol |
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| Exact Mass | 627.27 |
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| IUPAC Name | [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CCS(=O)(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)CC1 |
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| InChI | InChI=1S/C30H41N7O4S2/c1-4-43(39,40)37-18-16-35(17-19-37)27-25-20-26(42-28(25)32-30(31-27)41-21-24-6-5-11-34(24)3)22-7-9-23(10-8-22)29(38)36-14-12-33(2)13-15-36/h7-10,20,24H,4-6,11-19,21H2,1-3H3/t24-/m1/s1 |
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| InChIKey | BKCIAABLEPHERO-XMMPIXPASA-N |
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| XLogP | 2.69 |
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| TPSA | 102.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 627.84 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 164616092) is [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CCS(=O)(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)CC1.
What is the InChIKey of [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BKCIAABLEPHERO-XMMPIXPASA-N. The full InChI is InChI=1S/C30H41N7O4S2/c1-4-43(39,40)37-18-16-35(17-19-37)27-25-20-26(42-28(25)32-30(31-27)41-21-24-6-5-11-34(24)3)22-7-9-23(10-8-22)29(38)36-14-12-33(2)13-15-36/h7-10,20,24H,4-6,11-19,21H2,1-3H3/t24-/m1/s1.
What are the key properties of [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 627.84 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-ethylsulfonylpiperazin-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 164616092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).