(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

C21H24F2N6O4S — CID 167226237

IUPAC(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
SMILESCc1nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3F)c3c2n1[C@@H](C)CO3
InChIInChI=1S/C21H24F2N6O4S/c1-10-9-33-20-12(6-13(22)18-19(20)29(10)11(2)25-18)17-14(23)7-24-21(27-17)26-15-4-5-28(8-16(15)30)34(3,31)32/h6-7,10,15-16,30H,4-5,8-9H2,1-3H3,(H,24,26,27)/t10-,15+,16+/m0/s1
InChIKeyRYJASABVLLDFDP-AMKSKSKJSA-N
MW494.52 g/mol
LogP1.84
Rot. Bonds4

About (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

(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 (PubChem CID 167226237) has the molecular formula C21H24F2N6O4S and a molecular weight of 494.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167226237
Molecular FormulaC21H24F2N6O4S
Molecular Weight494.52 g/mol
Exact Mass494.15
IUPAC Name(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
SMILESCc1nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3F)c3c2n1[C@@H](C)CO3
InChIInChI=1S/C21H24F2N6O4S/c1-10-9-33-20-12(6-13(22)18-19(20)29(10)11(2)25-18)17-14(23)7-24-21(27-17)26-15-4-5-28(8-16(15)30)34(3,31)32/h6-7,10,15-16,30H,4-5,8-9H2,1-3H3,(H,24,26,27)/t10-,15+,16+/m0/s1
InChIKeyRYJASABVLLDFDP-AMKSKSKJSA-N
XLogP1.84
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3F)c3c2n1[C@@H](C)CO3.
What is the InChIKey of (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?
The InChIKey is RYJASABVLLDFDP-AMKSKSKJSA-N. The full InChI is InChI=1S/C21H24F2N6O4S/c1-10-9-33-20-12(6-13(22)18-19(20)29(10)11(2)25-18)17-14(23)7-24-21(27-17)26-15-4-5-28(8-16(15)30)34(3,31)32/h6-7,10,15-16,30H,4-5,8-9H2,1-3H3,(H,24,26,27)/t10-,15+,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.52 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167226237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).