4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine

C30H31N9O — CID 66731668

About 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine

4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine (PubChem CID 66731668) has the molecular formula C30H31N9O and a molecular weight of 533.64 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine.

Molecular Properties

• Compound Name: 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
• PubChem CID: 66731668
• Molecular Formula: C30H31N9O
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.27
• IUPAC Name: 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
• SMILES: CCN1CCN(c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(NC)n4)cc3)c3ccccc23)CC1
• InChI: InChI=1S/C30H31N9O/c1-3-38-17-19-39(20-18-38)28-24-8-5-4-7-23(24)27(36-37-28)34-21-10-12-22(13-11-21)40-29-25(9-6-15-32-29)26-14-16-33-30(31-2)35-26/h4-16H,3,17-20H2,1-2H3,(H,34,36)(H,31,33,35)
• InChIKey: BHVNVOVCWVQKGB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 104.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?

The IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine (CID 66731668) is 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine.

What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?

The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine is CCN1CCN(c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(NC)n4)cc3)c3ccccc23)CC1.

What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?

The InChIKey is BHVNVOVCWVQKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O/c1-3-38-17-19-39(20-18-38)28-24-8-5-4-7-23(24)27(36-37-28)34-21-10-12-22(13-11-21)40-29-25(9-6-15-32-29)26-14-16-33-30(31-2)35-26/h4-16H,3,17-20H2,1-2H3,(H,34,36)(H,31,33,35).

What are the key properties of 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?

4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine has a molecular weight of 533.64 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 66731668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).