3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile

C30H29FN4O5S — CID 138698165

IUPAC3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile
SMILESCCC(c1cccc(C#N)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c1=O
InChIInChI=1S/C30H29FN4O5S/c1-5-25(22-8-6-7-20(15-22)16-32)35-27(17-40-18(2)3)34-29(36)28(30(35)37)41(38,39)23-11-9-21(10-12-23)24-13-14-26(31)33-19(24)4/h6-15,18,25,36H,5,17H2,1-4H3
InChIKeyICCIHXZBLHFRDH-UHFFFAOYSA-N
MW576.65 g/mol
LogP5.09
Rot. Bonds9

About 3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile

3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile (PubChem CID 138698165) has the molecular formula C30H29FN4O5S and a molecular weight of 576.65 g/mol. Its IUPAC name is 3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile
PubChem CID138698165
Molecular FormulaC30H29FN4O5S
Molecular Weight576.65 g/mol
Exact Mass576.18
IUPAC Name3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile
SMILESCCC(c1cccc(C#N)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c1=O
InChIInChI=1S/C30H29FN4O5S/c1-5-25(22-8-6-7-20(15-22)16-32)35-27(17-40-18(2)3)34-29(36)28(30(35)37)41(38,39)23-11-9-21(10-12-23)24-13-14-26(31)33-19(24)4/h6-15,18,25,36H,5,17H2,1-4H3
InChIKeyICCIHXZBLHFRDH-UHFFFAOYSA-N
XLogP5.09
TPSA135.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile with MolForge

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Related Compounds

US10508104, Example 388
CID 138697454
US10508104, Example 341
CID 138697456
US10508104, Example 150
CID 138697459
US10508104, Example 476
CID 138697474
US10508104, Example 459
CID 138697475
US10508104, Example 344
CID 138697477
US10508104, Example 506
CID 138697485
US10508104, Example 171
CID 138697487
US10508104, Example 331
CID 138697496
US10508104, Example 461
CID 138697526
US10508104, Example 385
CID 138697546
US10508104, Example 407
CID 138697549

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile?
The IUPAC name of 3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile (CID 138698165) is 3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile is CCC(c1cccc(C#N)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c1=O.
What is the InChIKey of 3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile?
The InChIKey is ICCIHXZBLHFRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O5S/c1-5-25(22-8-6-7-20(15-22)16-32)35-27(17-40-18(2)3)34-29(36)28(30(35)37)41(38,39)23-11-9-21(10-12-23)24-13-14-26(31)33-19(24)4/h6-15,18,25,36H,5,17H2,1-4H3.
What are the key properties of 3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile?
3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile has a molecular weight of 576.65 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 138698165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).