7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

C21H26FN3O6S — CID 72618512

IUPAC7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O
InChIInChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)
InChIKeyDJUKMHIJCDJSIJ-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.38
Rot. Bonds10

About 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 72618512) has the molecular formula C21H26FN3O6S and a molecular weight of 467.52 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID72618512
Molecular FormulaC21H26FN3O6S
Molecular Weight467.52 g/mol
Exact Mass467.15
IUPAC Name7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O
InChIInChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)
InChIKeyDJUKMHIJCDJSIJ-UHFFFAOYSA-N
XLogP2.38
TPSA149.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Rosuvastatin
CID 446157
Rosuvastatin Calcium
CID 5282455
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825312
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methyl-1H-1,2,3,4-tetrazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 24825313
Rosuvastatin Lactone
CID 29918986
(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[(5-phenyl-1,2,4-thiadiazol-3-yl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid
CID 24825301
(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[(methylsulfonyl)(1-methyl-1H-tetrazol-5-yl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid
CID 24825314
sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-1,2,4-triazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 24825316
sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[N-(1-methyl-1H-1,2,4-triazol-5-yl)methanesulfonamido]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 24825317
(E)-6-{2-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-pyrimidin-5-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 73348335
147098-20-2 (Calcium)
CID 16114800
Rosuvastatin diastereomers
CID 6439133

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 72618512) is 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O.
What is the InChIKey of 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is DJUKMHIJCDJSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25).
What are the key properties of 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 467.52 g/mol, XLogP of 2.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)-2-(methanesulfonamido)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 72618512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).