(4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane

C28H40FN7OS — CID 156802150

About (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane

(4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane (PubChem CID 156802150) has the molecular formula C28H40FN7OS and a molecular weight of 541.74 g/mol. Its IUPAC name is (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane.

Molecular Properties

• Compound Name: (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane
• PubChem CID: 156802150
• Molecular Formula: C28H40FN7OS
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.30
• IUPAC Name: (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane
• SMILES: CC(C)c1ncc(N2CCC2C)c2cnc(Nc3ccnc(N4CC[C@](C)(O)C(F)C4)n3)cc12.CCSC
• InChI: InChI=1S/C25H32FN7O.C3H8S/c1-15(2)23-17-11-22(28-12-18(17)19(13-29-23)33-9-6-16(33)3)30-21-5-8-27-24(31-21)32-10-7-25(4,34)20(26)14-32;1-3-4-2/h5,8,11-13,15-16,20,34H,6-7,9-10,14H2,1-4H3,(H,27,28,30,31);3H2,1-2H3/t16?,20?,25-;/m0./s1
• InChIKey: YEFSMWRSOYGBAU-FDOFXZDRSA-N
• XLogP: 5.55
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane?

The IUPAC name of (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane (CID 156802150) is (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane.

What is the SMILES notation for (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane?

The canonical SMILES for (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane is CC(C)c1ncc(N2CCC2C)c2cnc(Nc3ccnc(N4CC[C@](C)(O)C(F)C4)n3)cc12.CCSC.

What is the InChIKey of (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane?

The InChIKey is YEFSMWRSOYGBAU-FDOFXZDRSA-N. The full InChI is InChI=1S/C25H32FN7O.C3H8S/c1-15(2)23-17-11-22(28-12-18(17)19(13-29-23)33-9-6-16(33)3)30-21-5-8-27-24(31-21)32-10-7-25(4,34)20(26)14-32;1-3-4-2/h5,8,11-13,15-16,20,34H,6-7,9-10,14H2,1-4H3,(H,27,28,30,31);3H2,1-2H3/t16?,20?,25-;/m0./s1.

What are the key properties of (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane?

(4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane has a molecular weight of 541.74 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-fluoro-4-methyl-1-[4-[[8-(2-methylazetidin-1-yl)-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;methylsulfanylethane is sourced from PubChem (CID 156802150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).