About [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone (PubChem CID 158232948) has the molecular formula C34H42N10O5S3
and a molecular weight of 766.98 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone |
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| PubChem CID | 158232948 |
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| Molecular Formula | C34H42N10O5S3 |
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| Molecular Weight | 766.98 g/mol |
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| Exact Mass | 766.25 |
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| IUPAC Name | [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone |
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| SMILES | CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3)c(N)n2)CC1.CS(=O)(=O)N1CCC(Nc2ncc(C(=S)c3ccccc3)c(N)n2)CC1 |
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| InChI | InChI=1S/C17H21N5O3S.C17H21N5O2S2/c1-26(24,25)22-9-7-13(8-10-22)20-17-19-11-14(16(18)21-17)15(23)12-5-3-2-4-6-12;1-26(23,24)22-9-7-13(8-10-22)20-17-19-11-14(16(18)21-17)15(25)12-5-3-2-4-6-12/h2*2-6,11,13H,7-10H2,1H3,(H3,18,19,20,21) |
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| InChIKey | GEPMSSMEVSYTMH-UHFFFAOYSA-N |
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| XLogP | 2.79 |
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| TPSA | 219.49 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 766.98 |
| LogP ≤ 5 | 2.79 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone (CID 158232948) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone is CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3)c(N)n2)CC1.CS(=O)(=O)N1CCC(Nc2ncc(C(=S)c3ccccc3)c(N)n2)CC1.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone?
The InChIKey is GEPMSSMEVSYTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S.C17H21N5O2S2/c1-26(24,25)22-9-7-13(8-10-22)20-17-19-11-14(16(18)21-17)15(23)12-5-3-2-4-6-12;1-26(23,24)22-9-7-13(8-10-22)20-17-19-11-14(16(18)21-17)15(25)12-5-3-2-4-6-12/h2*2-6,11,13H,7-10H2,1H3,(H3,18,19,20,21).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone has a molecular weight of 766.98 g/mol, XLogP of 2.79, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanethione;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 158232948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).