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

C30H24N6OS — CID 69136779

IUPAC2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine
SMILESCSc1nccc(-c2cccnc2Oc2ccc(N3N=C(c4ccccc4)c4ccccc4C3N)cc2)n1
InChIInChI=1S/C30H24N6OS/c1-38-30-33-19-17-26(34-30)25-12-7-18-32-29(25)37-22-15-13-21(14-16-22)36-28(31)24-11-6-5-10-23(24)27(35-36)20-8-3-2-4-9-20/h2-19,28H,31H2,1H3
InChIKeyQJTQCLACMWAUCK-UHFFFAOYSA-N
MW516.63 g/mol
LogP6.28
Rot. Bonds6

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

2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine (PubChem CID 69136779) has the molecular formula C30H24N6OS and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine.

Molecular Properties

Compound Name2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine
PubChem CID69136779
Molecular FormulaC30H24N6OS
Molecular Weight516.63 g/mol
Exact Mass516.17
IUPAC Name2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine
SMILESCSc1nccc(-c2cccnc2Oc2ccc(N3N=C(c4ccccc4)c4ccccc4C3N)cc2)n1
InChIInChI=1S/C30H24N6OS/c1-38-30-33-19-17-26(34-30)25-12-7-18-32-29(25)37-22-15-13-21(14-16-22)36-28(31)24-11-6-5-10-23(24)27(35-36)20-8-3-2-4-9-20/h2-19,28H,31H2,1H3
InChIKeyQJTQCLACMWAUCK-UHFFFAOYSA-N
XLogP6.28
TPSA89.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine?
The IUPAC name of 2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine (CID 69136779) is 2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine.
What is the SMILES notation for 2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine?
The canonical SMILES for 2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine is CSc1nccc(-c2cccnc2Oc2ccc(N3N=C(c4ccccc4)c4ccccc4C3N)cc2)n1.
What is the InChIKey of 2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine?
The InChIKey is QJTQCLACMWAUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6OS/c1-38-30-33-19-17-26(34-30)25-12-7-18-32-29(25)37-22-15-13-21(14-16-22)36-28(31)24-11-6-5-10-23(24)27(35-36)20-8-3-2-4-9-20/h2-19,28H,31H2,1H3.
What are the key properties of 2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine?
2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine has a molecular weight of 516.63 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-phenyl-1H-phthalazin-1-amine is sourced from PubChem (CID 69136779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).