(E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide

C31H37FN8O2 — CID 147375730

About (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide

(E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide (PubChem CID 147375730) has the molecular formula C31H37FN8O2 and a molecular weight of 572.69 g/mol. Its IUPAC name is (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide
• PubChem CID: 147375730
• Molecular Formula: C31H37FN8O2
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.30
• IUPAC Name: (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide
• SMILES: CCCN(CCC)C(=O)/C(=C/c1c(N)cc(-c2ccc3c(=O)n(Cc4nc(C)cc(C)n4)ncc3c2)cc1F)CNN
• InChI: InChI=1S/C31H37FN8O2/c1-5-9-39(10-6-2)30(41)24(16-35-34)13-26-27(32)14-22(15-28(26)33)21-7-8-25-23(12-21)17-36-40(31(25)42)18-29-37-19(3)11-20(4)38-29/h7-8,11-15,17,35H,5-6,9-10,16,18,33-34H2,1-4H3/b24-13+
• InChIKey: DJZBEFHCFPIOIH-ZMOGYAJESA-N
• XLogP: 3.74
• TPSA: 145.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide?

The IUPAC name of (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide (CID 147375730) is (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide.

What is the SMILES notation for (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide?

The canonical SMILES for (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide is CCCN(CCC)C(=O)/C(=C/c1c(N)cc(-c2ccc3c(=O)n(Cc4nc(C)cc(C)n4)ncc3c2)cc1F)CNN.

What is the InChIKey of (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide?

The InChIKey is DJZBEFHCFPIOIH-ZMOGYAJESA-N. The full InChI is InChI=1S/C31H37FN8O2/c1-5-9-39(10-6-2)30(41)24(16-35-34)13-26-27(32)14-22(15-28(26)33)21-7-8-25-23(12-21)17-36-40(31(25)42)18-29-37-19(3)11-20(4)38-29/h7-8,11-15,17,35H,5-6,9-10,16,18,33-34H2,1-4H3/b24-13+.

What are the key properties of (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide?

(E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide has a molecular weight of 572.69 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-amino-4-[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-oxophthalazin-6-yl]-6-fluorophenyl]-2-(hydrazinylmethyl)-N,N-dipropylprop-2-enamide is sourced from PubChem (CID 147375730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).