(3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese

C60H68Cl5F3MnN16O11S2 — CID 161076095

IUPAC(3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese
SMILESCC(=O)c1nc2c(F)cc(-c3nc(Cl)ncc3Cl)cc2n1C(C)C.CC(=O)c1nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc2n1C(C)C.CC(O)c1nc2c(F)cc(-c3nc(Cl)ncc3Cl)cc2n1C(C)C.CS(=O)(=O)N1CC[C@@H](N)[C@H](O)C1.O=[Mn]=O
InChIInChI=1S/C22H26ClFN6O4S.C16H15Cl2FN4O.C16H13Cl2FN4O.C6H14N2O3S.Mn.2O/c1-11(2)30-17-8-13(7-15(24)20(17)27-21(30)12(3)31)19-14(23)9-25-22(28-19)26-16-5-6-29(10-18(16)32)35(4,33)34;2*1-7(2)23-12-5-9(13-10(17)6-20-16(18)22-13)4-11(19)14(12)21-15(23)8(3)24;1-12(10,11)8-3-2-5(7)6(9)4-8;;;/h7-9,11,16,18,32H,5-6,10H2,1-4H3,(H,25,26,28);4-8,24H,1-3H3;4-7H,1-3H3;5-6,9H,2-4,7H2,1H3;;;/t16-,18-;;;5-,6-;;;/m1..1.../s1
InChIKeyMSEGMMVBJHYZOC-XULMTAMVSA-N
MW1542.64 g/mol
LogP10.27
Rot. Bonds13

About (3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese

(3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese (PubChem CID 161076095) has the molecular formula C60H68Cl5F3MnN16O11S2 and a molecular weight of 1542.64 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese
PubChem CID161076095
Molecular FormulaC60H68Cl5F3MnN16O11S2
Molecular Weight1542.64 g/mol
Exact Mass1539.25
IUPAC Name(3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese
SMILESCC(=O)c1nc2c(F)cc(-c3nc(Cl)ncc3Cl)cc2n1C(C)C.CC(=O)c1nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc2n1C(C)C.CC(O)c1nc2c(F)cc(-c3nc(Cl)ncc3Cl)cc2n1C(C)C.CS(=O)(=O)N1CC[C@@H](N)[C@H](O)C1.O=[Mn]=O
InChIInChI=1S/C22H26ClFN6O4S.C16H15Cl2FN4O.C16H13Cl2FN4O.C6H14N2O3S.Mn.2O/c1-11(2)30-17-8-13(7-15(24)20(17)27-21(30)12(3)31)19-14(23)9-25-22(28-19)26-16-5-6-29(10-18(16)32)35(4,33)34;2*1-7(2)23-12-5-9(13-10(17)6-20-16(18)22-13)4-11(19)14(12)21-15(23)8(3)24;1-12(10,11)8-3-2-5(7)6(9)4-8;;;/h7-9,11,16,18,32H,5-6,10H2,1-4H3,(H,25,26,28);4-8,24H,1-3H3;4-7H,1-3H3;5-6,9H,2-4,7H2,1H3;;;/t16-,18-;;;5-,6-;;;/m1..1.../s1
InChIKeyMSEGMMVBJHYZOC-XULMTAMVSA-N
XLogP10.27
TPSA372.58 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.64
LogP ≤ 510.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze (3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese with MolForge

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Related Compounds

1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone
CID 146219870
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol
CID 146219856
(3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 175594451
4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 175594437
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-methyl-3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 146219833
(3S,4S)-4-[[5-chloro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 155903596
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidine-3-carbonitrile
CID 171660053
(3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 155277190
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidine-3-carbonitrile
CID 171661339
(3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 155903593
(1S,3R,4R)-4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]cyclohexane-1,3-diol
CID 171660559
(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
CID 171659637

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese?
The IUPAC name of (3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese (CID 161076095) is (3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese.
What is the SMILES notation for (3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese?
The canonical SMILES for (3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese is CC(=O)c1nc2c(F)cc(-c3nc(Cl)ncc3Cl)cc2n1C(C)C.CC(=O)c1nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc2n1C(C)C.CC(O)c1nc2c(F)cc(-c3nc(Cl)ncc3Cl)cc2n1C(C)C.CS(=O)(=O)N1CC[C@@H](N)[C@H](O)C1.O=[Mn]=O.
What is the InChIKey of (3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese?
The InChIKey is MSEGMMVBJHYZOC-XULMTAMVSA-N. The full InChI is InChI=1S/C22H26ClFN6O4S.C16H15Cl2FN4O.C16H13Cl2FN4O.C6H14N2O3S.Mn.2O/c1-11(2)30-17-8-13(7-15(24)20(17)27-21(30)12(3)31)19-14(23)9-25-22(28-19)26-16-5-6-29(10-18(16)32)35(4,33)34;2*1-7(2)23-12-5-9(13-10(17)6-20-16(18)22-13)4-11(19)14(12)21-15(23)8(3)24;1-12(10,11)8-3-2-5(7)6(9)4-8;;;/h7-9,11,16,18,32H,5-6,10H2,1-4H3,(H,25,26,28);4-8,24H,1-3H3;4-7H,1-3H3;5-6,9H,2-4,7H2,1H3;;;/t16-,18-;;;5-,6-;;;/m1..1.../s1.
What are the key properties of (3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese?
(3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese has a molecular weight of 1542.64 g/mol, XLogP of 10.27, 13 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese is sourced from PubChem (CID 161076095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).