6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C23H23FN8O3 — CID 58465183

About 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 58465183) has the molecular formula C23H23FN8O3 and a molecular weight of 478.49 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 58465183
• Molecular Formula: C23H23FN8O3
• Molecular Weight: 478.49 g/mol
• Exact Mass: 478.19
• IUPAC Name: 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CC1(C)Oc2ccc(Nc3nc(Nc4ccc(N5C[C@H]6C[C@@H]5CO6)nc4)ncc3F)nc2NC1=O
• InChI: InChI=1S/C23H23FN8O3/c1-23(2)21(33)30-20-16(35-23)4-5-17(29-20)28-19-15(24)9-26-22(31-19)27-12-3-6-18(25-8-12)32-10-14-7-13(32)11-34-14/h3-6,8-9,13-14H,7,10-11H2,1-2H3,(H3,26,27,28,29,30,31,33)/t13-,14-/m1/s1
• InChIKey: WIMBWLBGQZNTQQ-ZIAGYGMSSA-N
• XLogP: 2.98
• TPSA: 126.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.49
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 58465183) is 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC1(C)Oc2ccc(Nc3nc(Nc4ccc(N5C[C@H]6C[C@@H]5CO6)nc4)ncc3F)nc2NC1=O.

What is the InChIKey of 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is WIMBWLBGQZNTQQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H23FN8O3/c1-23(2)21(33)30-20-16(35-23)4-5-17(29-20)28-19-15(24)9-26-22(31-19)27-12-3-6-18(25-8-12)32-10-14-7-13(32)11-34-14/h3-6,8-9,13-14H,7,10-11H2,1-2H3,(H3,26,27,28,29,30,31,33)/t13-,14-/m1/s1.

What are the key properties of 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 478.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-2-[[6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 58465183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).