N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine

C28H26N8O — CID 66732204

IUPACN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine
SMILESNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(N4CCCCC4)c4ccccc34)cc2)n1
InChIInChI=1S/C28H26N8O/c29-28-31-16-14-24(33-28)23-9-6-15-30-27(23)37-20-12-10-19(11-13-20)32-25-21-7-2-3-8-22(21)26(35-34-25)36-17-4-1-5-18-36/h2-3,6-16H,1,4-5,17-18H2,(H,32,34)(H2,29,31,33)
InChIKeyUKNKESQBZVIIQO-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.59
Rot. Bonds6

About N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine

N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine (PubChem CID 66732204) has the molecular formula C28H26N8O and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine
PubChem CID66732204
Molecular FormulaC28H26N8O
Molecular Weight490.57 g/mol
Exact Mass490.22
IUPAC NameN-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine
SMILESNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(N4CCCCC4)c4ccccc34)cc2)n1
InChIInChI=1S/C28H26N8O/c29-28-31-16-14-24(33-28)23-9-6-15-30-27(23)37-20-12-10-19(11-13-20)32-25-21-7-2-3-8-22(21)26(35-34-25)36-17-4-1-5-18-36/h2-3,6-16H,1,4-5,17-18H2,(H,32,34)(H2,29,31,33)
InChIKeyUKNKESQBZVIIQO-UHFFFAOYSA-N
XLogP5.59
TPSA114.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine (CID 66732204) is N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine is Nc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(N4CCCCC4)c4ccccc34)cc2)n1.
What is the InChIKey of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine?
The InChIKey is UKNKESQBZVIIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O/c29-28-31-16-14-24(33-28)23-9-6-15-30-27(23)37-20-12-10-19(11-13-20)32-25-21-7-2-3-8-22(21)26(35-34-25)36-17-4-1-5-18-36/h2-3,6-16H,1,4-5,17-18H2,(H,32,34)(H2,29,31,33).
What are the key properties of N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine?
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine has a molecular weight of 490.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine is sourced from PubChem (CID 66732204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).