[6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol

C29H22N8O2 — CID 66731422

About [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol

[6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol (PubChem CID 66731422) has the molecular formula C29H22N8O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol
• PubChem CID: 66731422
• Molecular Formula: C29H22N8O2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.19
• IUPAC Name: [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol
• SMILES: Nc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4cccc(CO)n4)c4ccccc34)cc2)n1
• InChI: InChI=1S/C29H22N8O2/c30-29-32-16-14-24(35-29)23-8-4-15-31-28(23)39-20-12-10-18(11-13-20)34-27-22-7-2-1-6-21(22)26(36-37-27)25-9-3-5-19(17-38)33-25/h1-16,38H,17H2,(H,34,37)(H2,30,32,35)
• InChIKey: JZAPOOORRCVPRE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 144.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol?

The IUPAC name of [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol (CID 66731422) is [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol.

What is the SMILES notation for [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol?

The canonical SMILES for [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol is Nc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4cccc(CO)n4)c4ccccc34)cc2)n1.

What is the InChIKey of [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol?

The InChIKey is JZAPOOORRCVPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8O2/c30-29-32-16-14-24(35-29)23-8-4-15-31-28(23)39-20-12-10-18(11-13-20)34-27-22-7-2-1-6-21(22)26(36-37-27)25-9-3-5-19(17-38)33-25/h1-16,38H,17H2,(H,34,37)(H2,30,32,35).

What are the key properties of [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol?

[6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol has a molecular weight of 514.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 66731422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).