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

C27H32N4O6S — CID 166484324

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

(7S,8R)-2-[[5-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (PubChem CID 166484324) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is (7S,8R)-2-[[5-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)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-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
• PubChem CID: 166484324
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: (7S,8R)-2-[[5-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
• SMILES: CC[C@](C)(O)c1cnc(OC2CC(S(C)(=O)=O)C2)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12
• InChI: InChI=1S/C27H32N4O6S/c1-6-27(4,33)21-13-29-25(37-16-9-17(10-16)38(5,34)35)20-12-28-23(11-19(20)21)30-22-8-7-18-24(31-22)14(2)15(3)36-26(18)32/h7-8,11-17,33H,6,9-10H2,1-5H3,(H,28,30,31)/t14-,15-,16?,17?,27-/m0/s1
• InChIKey: XIGMTCXEXMTIAU-OVIGQLAUSA-N
• XLogP: 4.00
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (7S,8R)-2-[[5-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)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-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (CID 166484324) is (7S,8R)-2-[[5-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)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-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)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-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is CC[C@](C)(O)c1cnc(OC2CC(S(C)(=O)=O)C2)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12.

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

The InChIKey is XIGMTCXEXMTIAU-OVIGQLAUSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-6-27(4,33)21-13-29-25(37-16-9-17(10-16)38(5,34)35)20-12-28-23(11-19(20)21)30-22-8-7-18-24(31-22)14(2)15(3)36-26(18)32/h7-8,11-17,33H,6,9-10H2,1-5H3,(H,28,30,31)/t14-,15-,16?,17?,27-/m0/s1.

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

(7S,8R)-2-[[5-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one has a molecular weight of 540.64 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8R)-2-[[5-[(2S)-2-hydroxybutan-2-yl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 166484324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).