About 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile
3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile (PubChem CID 138697593) has the molecular formula C30H25N5O4S
and a molecular weight of 551.63 g/mol. Its IUPAC name is 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile |
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| PubChem CID | 138697593 |
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| Molecular Formula | C30H25N5O4S |
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| Molecular Weight | 551.63 g/mol |
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| Exact Mass | 551.16 |
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| IUPAC Name | 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile |
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| SMILES | CC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3cnccc3C#N)cc2)c1=O |
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| InChI | InChI=1S/C30H25N5O4S/c1-2-26(22-5-3-4-20(14-22)16-31)35-27(15-19-6-7-19)34-29(36)28(30(35)37)40(38,39)24-10-8-21(9-11-24)25-18-33-13-12-23(25)17-32/h3-5,8-14,18-19,26,36H,2,6-7,15H2,1H3/t26-/m0/s1 |
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| InChIKey | VJGVJMMTAVXGHL-SANMLTNESA-N |
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| XLogP | 4.54 |
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| TPSA | 149.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.63 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile?
The IUPAC name of 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile (CID 138697593) is 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile is CC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3cnccc3C#N)cc2)c1=O.
What is the InChIKey of 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile?
The InChIKey is VJGVJMMTAVXGHL-SANMLTNESA-N. The full InChI is InChI=1S/C30H25N5O4S/c1-2-26(22-5-3-4-20(14-22)16-31)35-27(15-19-6-7-19)34-29(36)28(30(35)37)40(38,39)24-10-8-21(9-11-24)25-18-33-13-12-23(25)17-32/h3-5,8-14,18-19,26,36H,2,6-7,15H2,1H3/t26-/m0/s1.
What are the key properties of 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile?
3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile has a molecular weight of 551.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[(1S)-1-(3-cyanophenyl)propyl]-2-(cyclopropylmethyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 138697593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).