1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C31H32FN7O2 — CID 155680303

About 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 155680303) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 155680303
• Molecular Formula: C31H32FN7O2
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.26
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc2nc(Oc3ccc(F)cc3)cc(-c3ccccc3)c2n1
• InChI: InChI=1S/C31H32FN7O2/c1-38(2)14-15-39(3)27-18-28(40-4)25(17-24(27)33)36-31-34-19-26-30(37-31)23(20-8-6-5-7-9-20)16-29(35-26)41-22-12-10-21(32)11-13-22/h5-13,16-19H,14-15,33H2,1-4H3,(H,34,36,37)
• InChIKey: BWZVWSXTLSPPAU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 155680303) is 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc2nc(Oc3ccc(F)cc3)cc(-c3ccccc3)c2n1.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is BWZVWSXTLSPPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2/c1-38(2)14-15-39(3)27-18-28(40-4)25(17-24(27)33)36-31-34-19-26-30(37-31)23(20-8-6-5-7-9-20)16-29(35-26)41-22-12-10-21(32)11-13-22/h5-13,16-19H,14-15,33H2,1-4H3,(H,34,36,37).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 553.64 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-4-N-[6-(4-fluorophenoxy)-8-phenylpyrido[3,2-d]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 155680303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).