3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine

C29H22FN7 — CID 44556030

About 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine

3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine (PubChem CID 44556030) has the molecular formula C29H22FN7 and a molecular weight of 487.54 g/mol. Its IUPAC name is 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

• Compound Name: 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine
• PubChem CID: 44556030
• Molecular Formula: C29H22FN7
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.19
• IUPAC Name: 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine
• SMILES: NC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC(F)C1
• InChI: InChI=1S/C29H22FN7/c30-21-16-29(31,17-21)20-9-7-19(8-10-20)25-22(18-5-2-1-3-6-18)15-23-24(34-25)11-14-37-27(23)35-36-28(37)26-32-12-4-13-33-26/h1-15,21H,16-17,31H2
• InChIKey: ODHVLWAUYGDHLO-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 94.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?

The IUPAC name of 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine (CID 44556030) is 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine.

What is the SMILES notation for 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?

The canonical SMILES for 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)CC(F)C1.

What is the InChIKey of 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?

The InChIKey is ODHVLWAUYGDHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN7/c30-21-16-29(31,17-21)20-9-7-19(8-10-20)25-22(18-5-2-1-3-6-18)15-23-24(34-25)11-14-37-27(23)35-36-28(37)26-32-12-4-13-33-26/h1-15,21H,16-17,31H2.

What are the key properties of 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?

3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine has a molecular weight of 487.54 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 44556030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).