[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane

C27H37FN6O3S — CID 162189720

IUPAC[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane
SMILESCc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1.S
InChIInChI=1S/C27H35FN6O3.H2S/c1-17-9-19-12-29-34(27-11-26(30-18(2)31-27)33-6-8-37-21(13-33)15-35)25(19)10-23(17)22-3-5-32(14-24(22)28)20-4-7-36-16-20;/h9-12,20-22,24,35H,3-8,13-16H2,1-2H3;1H2/t20?,21-,22?,24?;/m0./s1
InChIKeyZQDGBUMGOCQYDY-UUSIQGMWSA-N
MW544.70 g/mol
LogP2.66
Rot. Bonds5

About [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane

[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane (PubChem CID 162189720) has the molecular formula C27H37FN6O3S and a molecular weight of 544.70 g/mol. Its IUPAC name is [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane.

Molecular Properties

Compound Name[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane
PubChem CID162189720
Molecular FormulaC27H37FN6O3S
Molecular Weight544.70 g/mol
Exact Mass544.26
IUPAC Name[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane
SMILESCc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1.S
InChIInChI=1S/C27H35FN6O3.H2S/c1-17-9-19-12-29-34(27-11-26(30-18(2)31-27)33-6-8-37-21(13-33)15-35)25(19)10-23(17)22-3-5-32(14-24(22)28)20-4-7-36-16-20;/h9-12,20-22,24,35H,3-8,13-16H2,1-2H3;1H2/t20?,21-,22?,24?;/m0./s1
InChIKeyZQDGBUMGOCQYDY-UUSIQGMWSA-N
XLogP2.66
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S)-4-[6-[6-(3-fluorooxan-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485740
1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol
CID 135276355
5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 152990529
[(2S)-4-[2-methyl-6-[5-methyl-6-(oxan-3-yl)indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485704
[(2R)-4-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485821
5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane
CID 161142080
methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane
CID 157212306
(1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 153284198
[4-[2-methyl-6-[5-methyl-6-[1-(3-methyloxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 153301781
6-(3-fluorooxan-4-yl)-5-methyl-1-[2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]indazole
CID 163525707
(2S)-2-methyl-4-[2-methyl-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholine
CID 126485757
[(2S)-4-[2-methyl-6-[5-methyl-6-[1-(2-methylsulfonylethyl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 135262560

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane?
The IUPAC name of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane (CID 162189720) is [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane.
What is the SMILES notation for [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane?
The canonical SMILES for [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane is Cc1nc(N2CCO[C@H](CO)C2)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4F)cc32)n1.S.
What is the InChIKey of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane?
The InChIKey is ZQDGBUMGOCQYDY-UUSIQGMWSA-N. The full InChI is InChI=1S/C27H35FN6O3.H2S/c1-17-9-19-12-29-34(27-11-26(30-18(2)31-27)33-6-8-37-21(13-33)15-35)25(19)10-23(17)22-3-5-32(14-24(22)28)20-4-7-36-16-20;/h9-12,20-22,24,35H,3-8,13-16H2,1-2H3;1H2/t20?,21-,22?,24?;/m0./s1.
What are the key properties of [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane?
[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane has a molecular weight of 544.70 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane is sourced from PubChem (CID 162189720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).