2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

C29H28FN3O4S — CID 138697487

IUPAC2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1[C@H]1CCc2ccccc21
InChIInChI=1S/C29H28FN3O4S/c1-3-4-9-26-32-28(34)27(29(35)33(26)24-16-12-19-7-5-6-8-23(19)24)38(36,37)21-13-10-20(11-14-21)22-15-17-25(30)31-18(22)2/h5-8,10-11,13-15,17,24,34H,3-4,9,12,16H2,1-2H3/t24-/m0/s1
InChIKeyXOQFZNCWRUWIBZ-DEOSSOPVSA-N
MW533.63 g/mol
LogP5.17
Rot. Bonds7

About 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (PubChem CID 138697487) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
PubChem CID138697487
Molecular FormulaC29H28FN3O4S
Molecular Weight533.63 g/mol
Exact Mass533.18
IUPAC Name2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1[C@H]1CCc2ccccc21
InChIInChI=1S/C29H28FN3O4S/c1-3-4-9-26-32-28(34)27(29(35)33(26)24-16-12-19-7-5-6-8-23(19)24)38(36,37)21-13-10-20(11-14-21)22-15-17-25(30)31-18(22)2/h5-8,10-11,13-15,17,24,34H,3-4,9,12,16H2,1-2H3/t24-/m0/s1
InChIKeyXOQFZNCWRUWIBZ-DEOSSOPVSA-N
XLogP5.17
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (CID 138697487) is 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1[C@H]1CCc2ccccc21.
What is the InChIKey of 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The InChIKey is XOQFZNCWRUWIBZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-3-4-9-26-32-28(34)27(29(35)33(26)24-16-12-19-7-5-6-8-23(19)24)38(36,37)21-13-10-20(11-14-21)22-15-17-25(30)31-18(22)2/h5-8,10-11,13-15,17,24,34H,3-4,9,12,16H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one has a molecular weight of 533.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138697487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).