N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine

C28H27N9O — CID 66731626

About N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine

N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine (PubChem CID 66731626) has the molecular formula C28H27N9O and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine.

Molecular Properties

• Compound Name: N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine
• PubChem CID: 66731626
• Molecular Formula: C28H27N9O
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(N4CCCCC4)c4ccccc34)cn2)n1
• InChI: InChI=1S/C28H27N9O/c1-29-28-31-15-13-23(34-28)22-10-7-14-30-27(22)38-24-12-11-19(18-32-24)33-25-20-8-3-4-9-21(20)26(36-35-25)37-16-5-2-6-17-37/h3-4,7-15,18H,2,5-6,16-17H2,1H3,(H,33,35)(H,29,31,34)
• InChIKey: JMNWVCFHVATEEB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine?

The IUPAC name of N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine (CID 66731626) is N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine.

What is the SMILES notation for N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine?

The canonical SMILES for N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(N4CCCCC4)c4ccccc34)cn2)n1.

What is the InChIKey of N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine?

The InChIKey is JMNWVCFHVATEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O/c1-29-28-31-15-13-23(34-28)22-10-7-14-30-27(22)38-24-12-11-19(18-32-24)33-25-20-8-3-4-9-21(20)26(36-35-25)37-16-5-2-6-17-37/h3-4,7-15,18H,2,5-6,16-17H2,1H3,(H,33,35)(H,29,31,34).

What are the key properties of N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine?

N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine has a molecular weight of 505.59 g/mol, XLogP of 5.44, 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-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine is sourced from PubChem (CID 66731626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).