About (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane
(3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane (PubChem CID 159853137) has the molecular formula C21H21N5O2S
and a molecular weight of 407.50 g/mol. Its IUPAC name is (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane.
Molecular Properties
| Compound Name | (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane |
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| PubChem CID | 159853137 |
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| Molecular Formula | C21H21N5O2S |
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| Molecular Weight | 407.50 g/mol |
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| Exact Mass | 407.14 |
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| IUPAC Name | (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane |
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| SMILES | Cc1nc(N)c2nc(-c3cccc(C#C[C@@]4(O)CCN(C)C4=O)c3)ccc2n1.S |
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| InChI | InChI=1S/C21H19N5O2.H2S/c1-13-23-17-7-6-16(25-18(17)19(22)24-13)15-5-3-4-14(12-15)8-9-21(28)10-11-26(2)20(21)27;/h3-7,12,28H,10-11H2,1-2H3,(H2,22,23,24);1H2/t21-;/m1./s1 |
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| InChIKey | NQERMAWECZBECR-ZMBIFBSDSA-N |
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| XLogP | 1.64 |
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| TPSA | 105.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 407.50 |
| LogP ≤ 5 | 1.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane?
The IUPAC name of (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane (CID 159853137) is (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane.
What is the SMILES notation for (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane?
The canonical SMILES for (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane is Cc1nc(N)c2nc(-c3cccc(C#C[C@@]4(O)CCN(C)C4=O)c3)ccc2n1.S.
What is the InChIKey of (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane?
The InChIKey is NQERMAWECZBECR-ZMBIFBSDSA-N. The full InChI is InChI=1S/C21H19N5O2.H2S/c1-13-23-17-7-6-16(25-18(17)19(22)24-13)15-5-3-4-14(12-15)8-9-21(28)10-11-26(2)20(21)27;/h3-7,12,28H,10-11H2,1-2H3,(H2,22,23,24);1H2/t21-;/m1./s1.
What are the key properties of (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane?
(3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane has a molecular weight of 407.50 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane is sourced from PubChem (CID 159853137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).