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

C23H28F2N6O5S — CID 167226278

IUPAC4-[[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
SMILESCC1COc2c(-c3nc(NC4CCN(S(C)(=O)=O)CC4O)ncc3F)cc(F)c3nc(C(C)(C)O)n1c23
InChIInChI=1S/C23H28F2N6O5S/c1-11-10-36-20-12(7-13(24)18-19(20)31(11)21(28-18)23(2,3)33)17-14(25)8-26-22(29-17)27-15-5-6-30(9-16(15)32)37(4,34)35/h7-8,11,15-16,32-33H,5-6,9-10H2,1-4H3,(H,26,27,29)
InChIKeyQWONUGQFIUFAPC-UHFFFAOYSA-N
MW538.58 g/mol
LogP1.76
Rot. Bonds5

About 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

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 (PubChem CID 167226278) has the molecular formula C23H28F2N6O5S and a molecular weight of 538.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID167226278
Molecular FormulaC23H28F2N6O5S
Molecular Weight538.58 g/mol
Exact Mass538.18
IUPAC Name4-[[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
SMILESCC1COc2c(-c3nc(NC4CCN(S(C)(=O)=O)CC4O)ncc3F)cc(F)c3nc(C(C)(C)O)n1c23
InChIInChI=1S/C23H28F2N6O5S/c1-11-10-36-20-12(7-13(24)18-19(20)31(11)21(28-18)23(2,3)33)17-14(25)8-26-22(29-17)27-15-5-6-30(9-16(15)32)37(4,34)35/h7-8,11,15-16,32-33H,5-6,9-10H2,1-4H3,(H,26,27,29)
InChIKeyQWONUGQFIUFAPC-UHFFFAOYSA-N
XLogP1.76
TPSA142.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

US11220494, Example A82
CID 146219853
US11834453, Example 162
CID 167318682
US11834453, Example 460
CID 167318852
4-[6-[2-(difluoromethyl)-4-methoxy-1H-benzimidazol-5-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine
CID 67119476
[(3S)-4-(5-methoxypyridin-2-yl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 67411139
[4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 67411142
4-[2-[1-amino-2-(3-fluorophenyl)ethyl]-7-(1-methylpiperidin-4-yl)oxy-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 68396940
1-[5-fluoro-7-[(2Z)-2-prop-1-en-2-yloxyiminopropyl]-11-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidin-3-ol
CID 130272472
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-methylsulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139575842
(4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139575843
(4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139575846
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139575847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1COc2c(-c3nc(NC4CCN(S(C)(=O)=O)CC4O)ncc3F)cc(F)c3nc(C(C)(C)O)n1c23.
What is the InChIKey of 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?
The InChIKey is QWONUGQFIUFAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O5S/c1-11-10-36-20-12(7-13(24)18-19(20)31(11)21(28-18)23(2,3)33)17-14(25)8-26-22(29-17)27-15-5-6-30(9-16(15)32)37(4,34)35/h7-8,11,15-16,32-33H,5-6,9-10H2,1-4H3,(H,26,27,29).
What are the key properties of 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?
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 has a molecular weight of 538.58 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167226278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).