(8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

C29H39N5O5S — CID 166483497

About (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

(8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (PubChem CID 166483497) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
• PubChem CID: 166483497
• Molecular Formula: C29H39N5O5S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.27
• IUPAC Name: (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
• SMILES: CCC[C@](C)(N)c1cnc(O[C@H](C)CCS(C)(=O)=O)c2cnc(Nc3ccc4c(n3)[C@@H](C)C(C)(C)OC4=O)cc12
• InChI: InChI=1S/C29H39N5O5S/c1-8-12-29(6,30)22-16-32-26(38-17(2)11-13-40(7,36)37)21-15-31-24(14-20(21)22)33-23-10-9-19-25(34-23)18(3)28(4,5)39-27(19)35/h9-10,14-18H,8,11-13,30H2,1-7H3,(H,31,33,34)/t17-,18-,29+/m1/s1
• InChIKey: FIMKMLOMWHQTHJ-WJXXOHKWSA-N
• XLogP: 5.00
• TPSA: 146.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The IUPAC name of (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (CID 166483497) is (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one.

What is the SMILES notation for (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The canonical SMILES for (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is CCC[C@](C)(N)c1cnc(O[C@H](C)CCS(C)(=O)=O)c2cnc(Nc3ccc4c(n3)[C@@H](C)C(C)(C)OC4=O)cc12.

What is the InChIKey of (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The InChIKey is FIMKMLOMWHQTHJ-WJXXOHKWSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-8-12-29(6,30)22-16-32-26(38-17(2)11-13-40(7,36)37)21-15-31-24(14-20(21)22)33-23-10-9-19-25(34-23)18(3)28(4,5)39-27(19)35/h9-10,14-18H,8,11-13,30H2,1-7H3,(H,31,33,34)/t17-,18-,29+/m1/s1.

What are the key properties of (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

(8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one has a molecular weight of 569.73 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-2-[[5-[(2S)-2-aminopentan-2-yl]-8-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 166483497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).