About N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 11599141) has the molecular formula C25H31N7O3S2
and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide |
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| PubChem CID | 11599141 |
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| Molecular Formula | C25H31N7O3S2 |
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| Molecular Weight | 541.70 g/mol |
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| Exact Mass | 541.19 |
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| IUPAC Name | N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide |
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| SMILES | CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O |
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| InChI | InChI=1S/C25H31N7O3S2/c1-30(37(2,33)34)17-6-8-31(9-7-17)16-18-14-22-23(36-18)25(32-10-12-35-13-11-32)28-24(27-22)19-4-3-5-21-20(19)15-26-29-21/h3-5,14-15,17H,6-13,16H2,1-2H3,(H,26,29) |
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| InChIKey | DTFDEKFILXLBIA-UHFFFAOYSA-N |
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| XLogP | 2.93 |
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| TPSA | 107.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.70 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 11599141) is N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide is CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is DTFDEKFILXLBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S2/c1-30(37(2,33)34)17-6-8-31(9-7-17)16-18-14-22-23(36-18)25(32-10-12-35-13-11-32)28-24(27-22)19-4-3-5-21-20(19)15-26-29-21/h3-5,14-15,17H,6-13,16H2,1-2H3,(H,26,29).
What are the key properties of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide?
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 541.70 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 11599141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).