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

C30H39N5O3S — CID 166483457

About 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfanylpentan-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-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one (PubChem CID 166483457) has the molecular formula C30H39N5O3S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfanylpentan-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-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one
• PubChem CID: 166483457
• Molecular Formula: C30H39N5O3S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.28
• IUPAC Name: 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfanylpentan-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)SC)c2cnc(Nc3ccc4c(n3)C3(CC3)C(C)(C)OC4=O)cc12
• InChI: InChI=1S/C30H39N5O3S/c1-8-29(6,31)22-16-33-26(37-17(2)13-18(3)39-7)21-15-32-24(14-20(21)22)34-23-10-9-19-25(35-23)30(11-12-30)28(4,5)38-27(19)36/h9-10,14-18H,8,11-13,31H2,1-7H3,(H,32,34,35)/t17-,18-,29-/m1/s1
• InChIKey: WTPVNQXOVBFUBP-QRVLEJSBSA-N
• XLogP: 6.24
• TPSA: 112.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfanylpentan-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-methylsulfanylpentan-2-yl]oxy-2,7-naphthyridin-3-yl]amino]-7',7'-dimethylspiro[cyclopropane-1,8'-pyrano[4,3-b]pyridine]-5'-one (CID 166483457) is 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfanylpentan-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-methylsulfanylpentan-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-methylsulfanylpentan-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)SC)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-methylsulfanylpentan-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 WTPVNQXOVBFUBP-QRVLEJSBSA-N. The full InChI is InChI=1S/C30H39N5O3S/c1-8-29(6,31)22-16-33-26(37-17(2)13-18(3)39-7)21-15-32-24(14-20(21)22)34-23-10-9-19-25(35-23)30(11-12-30)28(4,5)38-27(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-methylsulfanylpentan-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-methylsulfanylpentan-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 549.74 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[[5-[(2R)-2-aminobutan-2-yl]-8-[(2R,4R)-4-methylsulfanylpentan-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 166483457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).