2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one

C50H55N9O6 — CID 166664332

About 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one

2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one (PubChem CID 166664332) has the molecular formula C50H55N9O6 and a molecular weight of 878.05 g/mol. Its IUPAC name is 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one
• PubChem CID: 166664332
• Molecular Formula: C50H55N9O6
• Molecular Weight: 878.05 g/mol
• Exact Mass: 877.43
• IUPAC Name: 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one
• SMILES: CC[C@@](C)(N)c1cnc(OC2CC2CC[C@@H](C)c2cnc(OC3CC3)c3cnc(Nc4ccc5c(n4)C(C)(C)COC5=O)cc23)c2cnc(Nc3ccc4c(n3)C(C)(C)COC4=O)cc12
• InChI: InChI=1S/C50H55N9O6/c1-8-50(7,51)36-23-55-45(35-22-53-41(19-32(35)36)57-39-16-14-30-43(59-39)49(5,6)25-63-47(30)61)65-37-17-27(37)10-9-26(2)33-20-54-44(64-28-11-12-28)34-21-52-40(18-31(33)34)56-38-15-13-29-42(58-38)48(3,4)24-62-46(29)60/h13-16,18-23,26-28,37H,8-12,17,24-25,51H2,1-7H3,(H,52,56,58)(H,53,57,59)/t26-,27?,37?,50-/m1/s1
• InChIKey: ZARAHCSWFQFMIT-SOPPOMKESA-N
• XLogP: 9.22
• TPSA: 198.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.05
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one?

The IUPAC name of 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one (CID 166664332) is 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one.

What is the SMILES notation for 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one?

The canonical SMILES for 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one is CC[C@@](C)(N)c1cnc(OC2CC2CC[C@@H](C)c2cnc(OC3CC3)c3cnc(Nc4ccc5c(n4)C(C)(C)COC5=O)cc23)c2cnc(Nc3ccc4c(n3)C(C)(C)COC4=O)cc12.

What is the InChIKey of 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one?

The InChIKey is ZARAHCSWFQFMIT-SOPPOMKESA-N. The full InChI is InChI=1S/C50H55N9O6/c1-8-50(7,51)36-23-55-45(35-22-53-41(19-32(35)36)57-39-16-14-30-43(59-39)49(5,6)25-63-47(30)61)65-37-17-27(37)10-9-26(2)33-20-54-44(64-28-11-12-28)34-21-52-40(18-31(33)34)56-38-15-13-29-42(58-38)48(3,4)24-62-46(29)60/h13-16,18-23,26-28,37H,8-12,17,24-25,51H2,1-7H3,(H,52,56,58)(H,53,57,59)/t26-,27?,37?,50-/m1/s1.

What are the key properties of 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one?

2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one has a molecular weight of 878.05 g/mol, XLogP of 9.22, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2R)-4-[2-[[4-[(2R)-2-aminobutan-2-yl]-6-[(8,8-dimethyl-5-oxo-7H-pyrano[4,3-b]pyridin-2-yl)amino]-2,7-naphthyridin-1-yl]oxy]cyclopropyl]butan-2-yl]-8-cyclopropyloxy-2,7-naphthyridin-3-yl]amino]-8,8-dimethyl-7H-pyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 166664332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).