2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one

C30H39N5O5S — CID 166483900

About 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one

2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one (PubChem CID 166483900) has the molecular formula C30H39N5O5S and a molecular weight of 581.74 g/mol. Its IUPAC name is 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one.

Molecular Properties

• Compound Name: 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one
• PubChem CID: 166483900
• Molecular Formula: C30H39N5O5S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.27
• IUPAC Name: 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one
• SMILES: CC[C@@](C)(N)c1cnc(O[C@H](C)C[C@@H](C)S(C)(=O)=O)c2cnc(Nc3ccc4c(n3)C3(CC3)C(C)(C)OC4=O)cc12
• InChI: InChI=1S/C30H39N5O5S/c1-8-29(6,31)22-16-33-26(39-17(2)13-18(3)41(7,37)38)21-15-32-24(14-20(21)22)34-23-10-9-19-25(35-23)30(11-12-30)28(4,5)40-27(19)36/h9-10,14-18H,8,11-13,31H2,1-7H3,(H,32,34,35)/t17-,18-,29-/m1/s1
• InChIKey: MAJMJUBCAQQCHM-QRVLEJSBSA-N
• XLogP: 4.92
• TPSA: 146.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one?

The IUPAC name of 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one (CID 166483900) is 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one.

What is the SMILES notation for 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one?

The canonical SMILES for 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one is CC[C@@](C)(N)c1cnc(O[C@H](C)C[C@@H](C)S(C)(=O)=O)c2cnc(Nc3ccc4c(n3)C3(CC3)C(C)(C)OC4=O)cc12.

What is the InChIKey of 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one?

The InChIKey is MAJMJUBCAQQCHM-QRVLEJSBSA-N. The full InChI is InChI=1S/C30H39N5O5S/c1-8-29(6,31)22-16-33-26(39-17(2)13-18(3)41(7,37)38)21-15-32-24(14-20(21)22)34-23-10-9-19-25(35-23)30(11-12-30)28(4,5)40-27(19)36/h9-10,14-18H,8,11-13,31H2,1-7H3,(H,32,34,35)/t17-,18-,29-/m1/s1.

What are the key properties of 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one?

2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one has a molecular weight of 581.74 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one is sourced from PubChem (CID 166483900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).