(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine

C28H43FN4O6S — CID 66632161

IUPAC(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C22H28FN3O6S.C6H15N/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;1-5(2)7-6(3)4/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);5-7H,1-4H3/t16-,17-;/m1./s1
InChIKeyONQAFNQQWBSXPV-GBNZRNLASA-N
MW582.74 g/mol
LogP3.79
Rot. Bonds12

About (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine

(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine (PubChem CID 66632161) has the molecular formula C28H43FN4O6S and a molecular weight of 582.74 g/mol. Its IUPAC name is (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine
PubChem CID66632161
Molecular FormulaC28H43FN4O6S
Molecular Weight582.74 g/mol
Exact Mass582.29
IUPAC Name(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C22H28FN3O6S.C6H15N/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;1-5(2)7-6(3)4/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);5-7H,1-4H3/t16-,17-;/m1./s1
InChIKeyONQAFNQQWBSXPV-GBNZRNLASA-N
XLogP3.79
TPSA152.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.74
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine?
The IUPAC name of (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine (CID 66632161) is (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine?
The canonical SMILES for (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine?
The InChIKey is ONQAFNQQWBSXPV-GBNZRNLASA-N. The full InChI is InChI=1S/C22H28FN3O6S.C6H15N/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;1-5(2)7-6(3)4/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);5-7H,1-4H3/t16-,17-;/m1./s1.
What are the key properties of (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine?
(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine has a molecular weight of 582.74 g/mol, XLogP of 3.79, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 66632161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).