(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

C21H24ClFN6O4S — CID 155903596

IUPAC(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
SMILESC[C@H]1COCc2nc3c(F)cc(-c4nc(N[C@H]5CCN(S(C)(=O)=O)C[C@@H]5O)ncc4Cl)cc3n21
InChIInChI=1S/C21H24ClFN6O4S/c1-11-9-33-10-18-26-20-14(23)5-12(6-16(20)29(11)18)19-13(22)7-24-21(27-19)25-15-3-4-28(8-17(15)30)34(2,31)32/h5-7,11,15,17,30H,3-4,8-10H2,1-2H3,(H,24,25,27)/t11-,15-,17-/m0/s1
InChIKeyKZTHERIRWPUOBR-KCTSRDHCSA-N
MW510.98 g/mol
LogP2.18
Rot. Bonds4

About (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

(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 (PubChem CID 155903596) has the molecular formula C21H24ClFN6O4S and a molecular weight of 510.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155903596
Molecular FormulaC21H24ClFN6O4S
Molecular Weight510.98 g/mol
Exact Mass510.13
IUPAC Name(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
SMILESC[C@H]1COCc2nc3c(F)cc(-c4nc(N[C@H]5CCN(S(C)(=O)=O)C[C@@H]5O)ncc4Cl)cc3n21
InChIInChI=1S/C21H24ClFN6O4S/c1-11-9-33-10-18-26-20-14(23)5-12(6-16(20)29(11)18)19-13(22)7-24-21(27-19)25-15-3-4-28(8-17(15)30)34(2,31)32/h5-7,11,15,17,30H,3-4,8-10H2,1-2H3,(H,24,25,27)/t11-,15-,17-/m0/s1
InChIKeyKZTHERIRWPUOBR-KCTSRDHCSA-N
XLogP2.18
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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)-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-fluoro-4-[(11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 167226237
(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
(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
4-[[5-fluoro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 167226278
(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
(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 176882827
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1COCc2nc3c(F)cc(-c4nc(N[C@H]5CCN(S(C)(=O)=O)C[C@@H]5O)ncc4Cl)cc3n21.
What is the InChIKey of (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?
The InChIKey is KZTHERIRWPUOBR-KCTSRDHCSA-N. The full InChI is InChI=1S/C21H24ClFN6O4S/c1-11-9-33-10-18-26-20-14(23)5-12(6-16(20)29(11)18)19-13(22)7-24-21(27-19)25-15-3-4-28(8-17(15)30)34(2,31)32/h5-7,11,15,17,30H,3-4,8-10H2,1-2H3,(H,24,25,27)/t11-,15-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 510.98 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155903596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).