N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide

C25H25FN6O4 — CID 122475810

About N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 122475810) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 122475810
• Molecular Formula: C25H25FN6O4
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.19
• IUPAC Name: N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3noc(-c4cccc(F)c4)c3n2)c(OC)cc1OCCN(C)C
• InChI: InChI=1S/C25H25FN6O4/c1-5-22(33)28-18-12-17(20(34-4)13-21(18)35-10-9-32(2)3)29-25-27-14-19-23(30-25)24(36-31-19)15-7-6-8-16(26)11-15/h5-8,11-14H,1,9-10H2,2-4H3,(H,28,33)(H,29,30)
• InChIKey: GLNLCPPAHWVLLR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 114.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 122475810) is N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3noc(-c4cccc(F)c4)c3n2)c(OC)cc1OCCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is GLNLCPPAHWVLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-5-22(33)28-18-12-17(20(34-4)13-21(18)35-10-9-32(2)3)29-25-27-14-19-23(30-25)24(36-31-19)15-7-6-8-16(26)11-15/h5-8,11-14H,1,9-10H2,2-4H3,(H,28,33)(H,29,30).

What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 492.51 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 122475810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).