6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C24H27FN8O3 — CID 53477415

About 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 53477415) has the molecular formula C24H27FN8O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 53477415
• Molecular Formula: C24H27FN8O3
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.22
• IUPAC Name: 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CCO[C@@H]1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc5c(n4)NC(=O)C(C)(C)O5)n3)cn2)C1
• InChI: InChI=1S/C24H27FN8O3/c1-4-35-15-9-10-33(13-15)19-8-5-14(11-26-19)28-23-27-12-16(25)20(32-23)29-18-7-6-17-21(30-18)31-22(34)24(2,3)36-17/h5-8,11-12,15H,4,9-10,13H2,1-3H3,(H3,27,28,29,30,31,32,34)/t15-/m1/s1
• InChIKey: YZEDMXPWRMYRRR-OAHLLOKOSA-N
• XLogP: 3.62
• TPSA: 126.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 53477415) is 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is CCO[C@@H]1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc5c(n4)NC(=O)C(C)(C)O5)n3)cn2)C1.

What is the InChIKey of 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is YZEDMXPWRMYRRR-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27FN8O3/c1-4-35-15-9-10-33(13-15)19-8-5-14(11-26-19)28-23-27-12-16(25)20(32-23)29-18-7-6-17-21(30-18)31-22(34)24(2,3)36-17/h5-8,11-12,15H,4,9-10,13H2,1-3H3,(H3,27,28,29,30,31,32,34)/t15-/m1/s1.

What are the key properties of 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 494.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[6-[(3R)-3-ethoxypyrrolidin-1-yl]-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 53477415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).