(3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol

C23H27F2N5O4 — CID 170440104

IUPAC(3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol
SMILESCc1nc(N[C@@H]2CCOC[C@H]2O)nc(-c2cc(F)c3nc(C(C)(C)O)n4c3c2OC[C@@H]4C)c1F
InChIInChI=1S/C23H27F2N5O4/c1-10-8-34-20-12(7-13(24)18-19(20)30(10)21(28-18)23(3,4)32)17-16(25)11(2)26-22(29-17)27-14-5-6-33-9-15(14)31/h7,10,14-15,31-32H,5-6,8-9H2,1-4H3,(H,26,27,29)/t10-,14+,15+/m0/s1
InChIKeyUVVKWJHPTQAFHC-COLVAYQJSA-N
MW475.50 g/mol
LogP2.82
Rot. Bonds4

About (3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 170440104) has the molecular formula C23H27F2N5O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is (3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol
PubChem CID170440104
Molecular FormulaC23H27F2N5O4
Molecular Weight475.50 g/mol
Exact Mass475.20
IUPAC Name(3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol
SMILESCc1nc(N[C@@H]2CCOC[C@H]2O)nc(-c2cc(F)c3nc(C(C)(C)O)n4c3c2OC[C@@H]4C)c1F
InChIInChI=1S/C23H27F2N5O4/c1-10-8-34-20-12(7-13(24)18-19(20)30(10)21(28-18)23(3,4)32)17-16(25)11(2)26-22(29-17)27-14-5-6-33-9-15(14)31/h7,10,14-15,31-32H,5-6,8-9H2,1-4H3,(H,26,27,29)/t10-,14+,15+/m0/s1
InChIKeyUVVKWJHPTQAFHC-COLVAYQJSA-N
XLogP2.82
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol (CID 170440104) is (3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol is Cc1nc(N[C@@H]2CCOC[C@H]2O)nc(-c2cc(F)c3nc(C(C)(C)O)n4c3c2OC[C@@H]4C)c1F.
What is the InChIKey of (3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is UVVKWJHPTQAFHC-COLVAYQJSA-N. The full InChI is InChI=1S/C23H27F2N5O4/c1-10-8-34-20-12(7-13(24)18-19(20)30(10)21(28-18)23(3,4)32)17-16(25)11(2)26-22(29-17)27-14-5-6-33-9-15(14)31/h7,10,14-15,31-32H,5-6,8-9H2,1-4H3,(H,26,27,29)/t10-,14+,15+/m0/s1.
What are the key properties of (3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 475.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 170440104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).