(8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

C29H33FN6O4 — CID 165117583

About (8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one

(8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (PubChem CID 165117583) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is (8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-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-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
• PubChem CID: 165117583
• Molecular Formula: C29H33FN6O4
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.25
• IUPAC Name: (8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one
• SMILES: C[C@@H]1c2nc(Nc3cc4c(C(C)(C)N)cnc(OC5CN(C(=O)[C@@H]6C[C@@H]6F)C5)c4cn3)ccc2C(=O)OC1(C)C
• InChI: InChI=1S/C29H33FN6O4/c1-14-24-16(27(38)40-29(14,4)5)6-7-22(35-24)34-23-9-17-19(10-32-23)25(33-11-20(17)28(2,3)31)39-15-12-36(13-15)26(37)18-8-21(18)30/h6-7,9-11,14-15,18,21H,8,12-13,31H2,1-5H3,(H,32,34,35)/t14-,18-,21+/m1/s1
• InChIKey: CRKPKIQOWOMARG-IQVOZAENSA-N
• XLogP: 3.96
• TPSA: 132.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-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-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one (CID 165117583) is (8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-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-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-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-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one is C[C@@H]1c2nc(Nc3cc4c(C(C)(C)N)cnc(OC5CN(C(=O)[C@@H]6C[C@@H]6F)C5)c4cn3)ccc2C(=O)OC1(C)C.

What is the InChIKey of (8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

The InChIKey is CRKPKIQOWOMARG-IQVOZAENSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-14-24-16(27(38)40-29(14,4)5)6-7-22(35-24)34-23-9-17-19(10-32-23)25(33-11-20(17)28(2,3)31)39-15-12-36(13-15)26(37)18-8-21(18)30/h6-7,9-11,14-15,18,21H,8,12-13,31H2,1-5H3,(H,32,34,35)/t14-,18-,21+/m1/s1.

What are the key properties of (8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,7,8-trimethyl-8H-pyrano[4,3-b]pyridin-5-one?

(8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-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 548.62 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-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 165117583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).