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

C28H38FN7O3S — CID 167440811

IUPAC(4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol
SMILESCC(C)c1ccc(N2C[C@@H](CS(C)(=O)=O)[C@@H]2C)c2cnc(Nc3ncnc(N4C[C@@H](F)[C@@H](O)C(C)(C)C4)n3)cc12
InChIInChI=1S/C28H38FN7O3S/c1-16(2)19-7-8-23(36-11-18(17(36)3)13-40(6,38)39)21-10-30-24(9-20(19)21)33-26-31-15-32-27(34-26)35-12-22(29)25(37)28(4,5)14-35/h7-10,15-18,22,25,37H,11-14H2,1-6H3,(H,30,31,32,33,34)/t17-,18-,22+,25+/m0/s1
InChIKeyLHVLBGLBNMRSDP-FKOKGDEBSA-N
MW571.72 g/mol
LogP3.70
Rot. Bonds7

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

(4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol (PubChem CID 167440811) has the molecular formula C28H38FN7O3S and a molecular weight of 571.72 g/mol. Its IUPAC name is (4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol
PubChem CID167440811
Molecular FormulaC28H38FN7O3S
Molecular Weight571.72 g/mol
Exact Mass571.27
IUPAC Name(4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol
SMILESCC(C)c1ccc(N2C[C@@H](CS(C)(=O)=O)[C@@H]2C)c2cnc(Nc3ncnc(N4C[C@@H](F)[C@@H](O)C(C)(C)C4)n3)cc12
InChIInChI=1S/C28H38FN7O3S/c1-16(2)19-7-8-23(36-11-18(17(36)3)13-40(6,38)39)21-10-30-24(9-20(19)21)33-26-31-15-32-27(34-26)35-12-22(29)25(37)28(4,5)14-35/h7-10,15-18,22,25,37H,11-14H2,1-6H3,(H,30,31,32,33,34)/t17-,18-,22+,25+/m0/s1
InChIKeyLHVLBGLBNMRSDP-FKOKGDEBSA-N
XLogP3.70
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)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 (4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol?
The IUPAC name of (4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol (CID 167440811) is (4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)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 (4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol?
The canonical SMILES for (4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol is CC(C)c1ccc(N2C[C@@H](CS(C)(=O)=O)[C@@H]2C)c2cnc(Nc3ncnc(N4C[C@@H](F)[C@@H](O)C(C)(C)C4)n3)cc12.
What is the InChIKey of (4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol?
The InChIKey is LHVLBGLBNMRSDP-FKOKGDEBSA-N. The full InChI is InChI=1S/C28H38FN7O3S/c1-16(2)19-7-8-23(36-11-18(17(36)3)13-40(6,38)39)21-10-30-24(9-20(19)21)33-26-31-15-32-27(34-26)35-12-22(29)25(37)28(4,5)14-35/h7-10,15-18,22,25,37H,11-14H2,1-6H3,(H,30,31,32,33,34)/t17-,18-,22+,25+/m0/s1.
What are the key properties of (4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol?
(4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol has a molecular weight of 571.72 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-fluoro-3,3-dimethyl-1-[4-[[8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol is sourced from PubChem (CID 167440811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).