N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen

C29H24Br2F2N8 — CID 157466723

About N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen

N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen (PubChem CID 157466723) has the molecular formula C29H24Br2F2N8 and a molecular weight of 682.37 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen
• PubChem CID: 157466723
• Molecular Formula: C29H24Br2F2N8
• Molecular Weight: 682.37 g/mol
• Exact Mass: 680.05
• IUPAC Name: N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen
• SMILES: FCCCc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.Fc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.[H][H]
• InChI: InChI=1S/C16H14BrFN4.C13H8BrFN4.H2/c17-11-3-1-4-13(7-11)22-16-14-8-12(5-2-6-18)19-9-15(14)20-10-21-16;14-8-2-1-3-9(4-8)19-13-10-5-12(15)16-6-11(10)17-7-18-13;/h1,3-4,7-10H,2,5-6H2,(H,20,21,22);1-7H,(H,17,18,19);1H
• InChIKey: BUOJMQCATHOQNY-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 101.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.37
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen?

The IUPAC name of N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen (CID 157466723) is N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen.

What is the SMILES notation for N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen?

The canonical SMILES for N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen is FCCCc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.Fc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.[H][H].

What is the InChIKey of N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen?

The InChIKey is BUOJMQCATHOQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4.C13H8BrFN4.H2/c17-11-3-1-4-13(7-11)22-16-14-8-12(5-2-6-18)19-9-15(14)20-10-21-16;14-8-2-1-3-9(4-8)19-13-10-5-12(15)16-6-11(10)17-7-18-13;/h1,3-4,7-10H,2,5-6H2,(H,20,21,22);1-7H,(H,17,18,19);1H.

What are the key properties of N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen?

N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen has a molecular weight of 682.37 g/mol, XLogP of 8.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-6-(3-fluoropropyl)pyrido[3,4-d]pyrimidin-4-amine;N-(3-bromophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 157466723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).