2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine

C31H26N6O — CID 69136345

IUPAC2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine
SMILESCNc1cc(-c2cccnc2Oc2ccc(N3N=C(c4ccccc4)c4ccccc4C3N)cc2)ccn1
InChIInChI=1S/C31H26N6O/c1-33-28-20-22(17-19-34-28)25-12-7-18-35-31(25)38-24-15-13-23(14-16-24)37-30(32)27-11-6-5-10-26(27)29(36-37)21-8-3-2-4-9-21/h2-20,30H,32H2,1H3,(H,33,34)
InChIKeyVHMBBMVZKIOFBN-UHFFFAOYSA-N
MW498.59 g/mol
LogP6.21
Rot. Bonds6

About 2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine

2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine (PubChem CID 69136345) has the molecular formula C31H26N6O and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine.

Molecular Properties

Compound Name2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine
PubChem CID69136345
Molecular FormulaC31H26N6O
Molecular Weight498.59 g/mol
Exact Mass498.22
IUPAC Name2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine
SMILESCNc1cc(-c2cccnc2Oc2ccc(N3N=C(c4ccccc4)c4ccccc4C3N)cc2)ccn1
InChIInChI=1S/C31H26N6O/c1-33-28-20-22(17-19-34-28)25-12-7-18-35-31(25)38-24-15-13-23(14-16-24)37-30(32)27-11-6-5-10-26(27)29(36-37)21-8-3-2-4-9-21/h2-20,30H,32H2,1H3,(H,33,34)
InChIKeyVHMBBMVZKIOFBN-UHFFFAOYSA-N
XLogP6.21
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine?
The IUPAC name of 2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine (CID 69136345) is 2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine.
What is the SMILES notation for 2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine?
The canonical SMILES for 2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine is CNc1cc(-c2cccnc2Oc2ccc(N3N=C(c4ccccc4)c4ccccc4C3N)cc2)ccn1.
What is the InChIKey of 2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine?
The InChIKey is VHMBBMVZKIOFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O/c1-33-28-20-22(17-19-34-28)25-12-7-18-35-31(25)38-24-15-13-23(14-16-24)37-30(32)27-11-6-5-10-26(27)29(36-37)21-8-3-2-4-9-21/h2-20,30H,32H2,1H3,(H,33,34).
What are the key properties of 2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine?
2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine has a molecular weight of 498.59 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2-(methylamino)-4-pyridinyl]-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine is sourced from PubChem (CID 69136345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).