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

C30H23N7O — CID 46929751

IUPACN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C30H23N7O/c1-31-30-33-19-17-26(35-30)25-12-7-18-32-29(25)38-22-15-13-21(14-16-22)34-28-24-11-6-5-10-23(24)27(36-37-28)20-8-3-2-4-9-20/h2-19H,1H3,(H,34,37)(H,31,33,35)
InChIKeySCRSXZZGUOEUBI-UHFFFAOYSA-N
MW497.56 g/mol
LogP6.73
Rot. Bonds7

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

N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 46929751) has the molecular formula C30H23N7O and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
PubChem CID46929751
Molecular FormulaC30H23N7O
Molecular Weight497.56 g/mol
Exact Mass497.20
IUPAC NameN-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C30H23N7O/c1-31-30-33-19-17-26(35-30)25-12-7-18-32-29(25)38-22-15-13-21(14-16-22)34-28-24-11-6-5-10-23(24)27(36-37-28)20-8-3-2-4-9-20/h2-19H,1H3,(H,34,37)(H,31,33,35)
InChIKeySCRSXZZGUOEUBI-UHFFFAOYSA-N
XLogP6.73
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (CID 46929751) is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1.
What is the InChIKey of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is SCRSXZZGUOEUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N7O/c1-31-30-33-19-17-26(35-30)25-12-7-18-32-29(25)38-22-15-13-21(14-16-22)34-28-24-11-6-5-10-23(24)27(36-37-28)20-8-3-2-4-9-20/h2-19H,1H3,(H,34,37)(H,31,33,35).
What are the key properties of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 497.56 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 46929751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).