2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one

C22H27FN8O3 — CID 139457015

About 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one

2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 139457015) has the molecular formula C22H27FN8O3 and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

• Compound Name: 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
• PubChem CID: 139457015
• Molecular Formula: C22H27FN8O3
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.22
• IUPAC Name: 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
• SMILES: COc1ccc2c(n1)N(CCN1CC[C@@H](CNCc3ncc4c(n3)NC(=O)CO4)C1)C(F)C=N2
• InChI: InChI=1S/C22H27FN8O3/c1-33-20-3-2-15-22(29-20)31(17(23)10-25-15)7-6-30-5-4-14(12-30)8-24-11-18-26-9-16-21(27-18)28-19(32)13-34-16/h2-3,9-10,14,17,24H,4-8,11-13H2,1H3,(H,26,27,28,32)/t14-,17?/m0/s1
• InChIKey: XJLOODTZXYAXKW-MBIQTGHCSA-N
• XLogP: 1.14
• TPSA: 117.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?

The IUPAC name of 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one (CID 139457015) is 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one.

What is the SMILES notation for 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?

The canonical SMILES for 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one is COc1ccc2c(n1)N(CCN1CC[C@@H](CNCc3ncc4c(n3)NC(=O)CO4)C1)C(F)C=N2.

What is the InChIKey of 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?

The InChIKey is XJLOODTZXYAXKW-MBIQTGHCSA-N. The full InChI is InChI=1S/C22H27FN8O3/c1-33-20-3-2-15-22(29-20)31(17(23)10-25-15)7-6-30-5-4-14(12-30)8-24-11-18-26-9-16-21(27-18)28-19(32)13-34-16/h2-3,9-10,14,17,24H,4-8,11-13H2,1H3,(H,26,27,28,32)/t14-,17?/m0/s1.

What are the key properties of 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one?

2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 470.51 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(3S)-1-[2-(3-fluoro-6-methoxy-3H-pyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 139457015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).