N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine

C29H21FN8O2 — CID 66731737

About N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine

N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine (PubChem CID 66731737) has the molecular formula C29H21FN8O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine.

Molecular Properties

• Compound Name: N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine
• PubChem CID: 66731737
• Molecular Formula: C29H21FN8O2
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine
• SMILES: COc1ccc(F)cc1-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)nc2)c2ccccc12
• InChI: InChI=1S/C29H21FN8O2/c1-39-24-10-8-17(30)15-22(24)26-19-5-2-3-6-20(19)27(38-37-26)35-18-9-11-25(34-16-18)40-28-21(7-4-13-32-28)23-12-14-33-29(31)36-23/h2-16H,1H3,(H,35,38)(H2,31,33,36)
• InChIKey: LFYWZPPWSLPTIM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 133.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?

The IUPAC name of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine (CID 66731737) is N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine.

What is the SMILES notation for N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?

The canonical SMILES for N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine is COc1ccc(F)cc1-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)nc2)c2ccccc12.

What is the InChIKey of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?

The InChIKey is LFYWZPPWSLPTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN8O2/c1-39-24-10-8-17(30)15-22(24)26-19-5-2-3-6-20(19)27(38-37-26)35-18-9-11-25(34-16-18)40-28-21(7-4-13-32-28)23-12-14-33-29(31)36-23/h2-16H,1H3,(H,35,38)(H2,31,33,36).

What are the key properties of N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine?

N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine has a molecular weight of 532.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]-3-pyridinyl]-4-(5-fluoro-2-methoxyphenyl)phthalazin-1-amine is sourced from PubChem (CID 66731737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).