(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

C27H35N5O4S — CID 166483896

About (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (PubChem CID 166483896) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
• PubChem CID: 166483896
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
• SMILES: CC[C@@](C)(N)c1cnc(O[C@H](C)CC[S@@](C)=O)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12
• InChI: InChI=1S/C27H35N5O4S/c1-7-27(5,28)21-14-30-25(35-15(2)10-11-37(6)34)20-13-29-23(12-19(20)21)31-22-9-8-18-24(32-22)16(3)17(4)36-26(18)33/h8-9,12-17H,7,10-11,28H2,1-6H3,(H,29,31,32)/t15-,16+,17+,27-,37-/m1/s1
• InChIKey: MPSQSWLALSFIGW-ABBKDYRJSA-N
• XLogP: 4.55
• TPSA: 129.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

The IUPAC name of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (CID 166483896) is (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.

What is the SMILES notation for (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

The canonical SMILES for (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is CC[C@@](C)(N)c1cnc(O[C@H](C)CC[S@@](C)=O)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12.

What is the InChIKey of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

The InChIKey is MPSQSWLALSFIGW-ABBKDYRJSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-7-27(5,28)21-14-30-25(35-15(2)10-11-37(6)34)20-13-29-23(12-19(20)21)31-22-9-8-18-24(32-22)16(3)17(4)36-26(18)33/h8-9,12-17H,7,10-11,28H2,1-6H3,(H,29,31,32)/t15-,16+,17+,27-,37-/m1/s1.

What are the key properties of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one has a molecular weight of 525.68 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 166483896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).