(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen

C26H36FN7O3S — CID 156802209

IUPAC(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen
SMILESCC(C)c1ncc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc12.[H][H]
InChIInChI=1S/C26H34FN7O3S.H2/c1-15(2)25-18-9-24(31-23-5-7-28-26(32-23)33-8-6-22(35)20(27)13-33)29-10-19(18)21(11-30-25)34-12-17(16(34)3)14-38(4,36)37;/h5,7,9-11,15-17,20,22,35H,6,8,12-14H2,1-4H3,(H,28,29,31,32);1H/t16-,17-,20-,22+;/m1./s1
InChIKeyBHRXNQXKDHGCLM-XDIIRAIISA-N
MW545.69 g/mol
LogP3.31
Rot. Bonds7

About (3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen

(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen (PubChem CID 156802209) has the molecular formula C26H36FN7O3S and a molecular weight of 545.69 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen
PubChem CID156802209
Molecular FormulaC26H36FN7O3S
Molecular Weight545.69 g/mol
Exact Mass545.26
IUPAC Name(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen
SMILESCC(C)c1ncc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc12.[H][H]
InChIInChI=1S/C26H34FN7O3S.H2/c1-15(2)25-18-9-24(31-23-5-7-28-26(32-23)33-8-6-22(35)20(27)13-33)29-10-19(18)21(11-30-25)34-12-17(16(34)3)14-38(4,36)37;/h5,7,9-11,15-17,20,22,35H,6,8,12-14H2,1-4H3,(H,28,29,31,32);1H/t16-,17-,20-,22+;/m1./s1
InChIKeyBHRXNQXKDHGCLM-XDIIRAIISA-N
XLogP3.31
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen with MolForge

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Related Compounds

(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156550648
N-[2-[(3R,4S)-3-fluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 156550635
N-[4-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]-1,3,5-triazin-2-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-amine
CID 175869098
CID 174037888
CID 174037888
(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 170710865
(4S,5R)-5-fluoro-1-[4-[[5-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol
CID 156549845
(3S,4R)-3-fluoro-1-[4-[[5-[(2R)-1-hydroxypropan-2-yl]-8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
CID 156550369
2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol
CID 156538458
(2S,4R)-2-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156550522
N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-(oxan-4-yl)piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide
CID 166465536
2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate
CID 166547052
(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-3-ol
CID 156550570

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen?
The IUPAC name of (3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen (CID 156802209) is (3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen.
What is the SMILES notation for (3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen?
The canonical SMILES for (3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen is CC(C)c1ncc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc12.[H][H].
What is the InChIKey of (3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen?
The InChIKey is BHRXNQXKDHGCLM-XDIIRAIISA-N. The full InChI is InChI=1S/C26H34FN7O3S.H2/c1-15(2)25-18-9-24(31-23-5-7-28-26(32-23)33-8-6-22(35)20(27)13-33)29-10-19(18)21(11-30-25)34-12-17(16(34)3)14-38(4,36)37;/h5,7,9-11,15-17,20,22,35H,6,8,12-14H2,1-4H3,(H,28,29,31,32);1H/t16-,17-,20-,22+;/m1./s1.
What are the key properties of (3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen?
(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen has a molecular weight of 545.69 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen is sourced from PubChem (CID 156802209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).