(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol

C26H34FN7O2S — CID 170162111

IUPAC(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol
SMILESCC(C)c1ccc(N2CC(CS(C)=O)C2)c2cnc(Nc3ncnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C26H34FN7O2S/c1-16(2)18-5-6-21(34-11-17(12-34)13-37(4)36)20-10-28-23(9-19(18)20)31-24-29-15-30-25(32-24)33-8-7-22(35)26(3,27)14-33/h5-6,9-10,15-17,22,35H,7-8,11-14H2,1-4H3,(H,28,29,30,31,32)/t22-,26+,37?/m1/s1
InChIKeyAVMPMLAWRXFZLJ-XGYZBTCQSA-N
MW527.67 g/mol
LogP3.40
Rot. Bonds7

About (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol

(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol (PubChem CID 170162111) has the molecular formula C26H34FN7O2S and a molecular weight of 527.67 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol
PubChem CID170162111
Molecular FormulaC26H34FN7O2S
Molecular Weight527.67 g/mol
Exact Mass527.25
IUPAC Name(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol
SMILESCC(C)c1ccc(N2CC(CS(C)=O)C2)c2cnc(Nc3ncnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C26H34FN7O2S/c1-16(2)18-5-6-21(34-11-17(12-34)13-37(4)36)20-10-28-23(9-19(18)20)31-24-29-15-30-25(32-24)33-8-7-22(35)26(3,27)14-33/h5-6,9-10,15-17,22,35H,7-8,11-14H2,1-4H3,(H,28,29,30,31,32)/t22-,26+,37?/m1/s1
InChIKeyAVMPMLAWRXFZLJ-XGYZBTCQSA-N
XLogP3.40
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol?
The IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol (CID 170162111) is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol is CC(C)c1ccc(N2CC(CS(C)=O)C2)c2cnc(Nc3ncnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.
What is the InChIKey of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol?
The InChIKey is AVMPMLAWRXFZLJ-XGYZBTCQSA-N. The full InChI is InChI=1S/C26H34FN7O2S/c1-16(2)18-5-6-21(34-11-17(12-34)13-37(4)36)20-10-28-23(9-19(18)20)31-24-29-15-30-25(32-24)33-8-7-22(35)26(3,27)14-33/h5-6,9-10,15-17,22,35H,7-8,11-14H2,1-4H3,(H,28,29,30,31,32)/t22-,26+,37?/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol?
(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol has a molecular weight of 527.67 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfinylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol is sourced from PubChem (CID 170162111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).