3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile

C30H28N4O4S — CID 138698136

IUPAC3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile
SMILESCC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O
InChIInChI=1S/C30H28N4O4S/c1-3-26(23-6-4-5-21(15-23)17-31)34-27(16-20-7-8-20)33-29(35)28(30(34)36)39(37,38)24-11-9-22(10-12-24)25-13-14-32-18-19(25)2/h4-6,9-15,18,20,26,35H,3,7-8,16H2,1-2H3/t26-/m0/s1
InChIKeyKOKWHMFITUFMMA-SANMLTNESA-N
MW540.65 g/mol
LogP4.98
Rot. Bonds8

About 3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile

3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile (PubChem CID 138698136) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile
PubChem CID138698136
Molecular FormulaC30H28N4O4S
Molecular Weight540.65 g/mol
Exact Mass540.18
IUPAC Name3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile
SMILESCC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O
InChIInChI=1S/C30H28N4O4S/c1-3-26(23-6-4-5-21(15-23)17-31)34-27(16-20-7-8-20)33-29(35)28(30(34)36)39(37,38)24-11-9-22(10-12-24)25-13-14-32-18-19(25)2/h4-6,9-15,18,20,26,35H,3,7-8,16H2,1-2H3/t26-/m0/s1
InChIKeyKOKWHMFITUFMMA-SANMLTNESA-N
XLogP4.98
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile (CID 138698136) is 3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile is CC[C@@H](c1cccc(C#N)c1)n1c(CC2CC2)nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3C)cc2)c1=O.
What is the InChIKey of 3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The InChIKey is KOKWHMFITUFMMA-SANMLTNESA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-3-26(23-6-4-5-21(15-23)17-31)34-27(16-20-7-8-20)33-29(35)28(30(34)36)39(37,38)24-11-9-22(10-12-24)25-13-14-32-18-19(25)2/h4-6,9-15,18,20,26,35H,3,7-8,16H2,1-2H3/t26-/m0/s1.
What are the key properties of 3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile?
3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile has a molecular weight of 540.65 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[2-(cyclopropylmethyl)-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 138698136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).