N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine

C29H24N8O — CID 58482322

IUPACN-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-n4cc(C)cn4)c4ccccc34)cc2)n1
InChIInChI=1S/C29H24N8O/c1-3-26-30-16-14-25(34-26)24-9-6-15-31-29(24)38-21-12-10-20(11-13-21)33-27-22-7-4-5-8-23(22)28(36-35-27)37-18-19(2)17-32-37/h4-18H,3H2,1-2H3,(H,33,35)
InChIKeyGKICJEGEYWSQMY-UHFFFAOYSA-N
MW500.57 g/mol
LogP6.07
Rot. Bonds7

About N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine

N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine (PubChem CID 58482322) has the molecular formula C29H24N8O and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine
PubChem CID58482322
Molecular FormulaC29H24N8O
Molecular Weight500.57 g/mol
Exact Mass500.21
IUPAC NameN-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-n4cc(C)cn4)c4ccccc34)cc2)n1
InChIInChI=1S/C29H24N8O/c1-3-26-30-16-14-25(34-26)24-9-6-15-31-29(24)38-21-12-10-20(11-13-21)33-27-22-7-4-5-8-23(22)28(36-35-27)37-18-19(2)17-32-37/h4-18H,3H2,1-2H3,(H,33,35)
InChIKeyGKICJEGEYWSQMY-UHFFFAOYSA-N
XLogP6.07
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
CID 66731668
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine
CID 66732204
4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine
CID 161160670
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-2-ylphthalazin-1-amine
CID 66732076
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(4-phenoxyphenyl)urea
CID 58397003
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-3-ylphthalazin-1-amine
CID 66731857
N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
CID 66731895
4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride
CID 160871684
4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
CID 66731904
[6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol
CID 66731422
N-[6-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-3-pyridinyl]-4-piperidin-1-ylphthalazin-1-amine
CID 66731626
4-cyclopropyl-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]isoquinolin-1-amine
CID 66731434

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine?
The IUPAC name of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine (CID 58482322) is N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine?
The canonical SMILES for N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine is CCc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-n4cc(C)cn4)c4ccccc34)cc2)n1.
What is the InChIKey of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine?
The InChIKey is GKICJEGEYWSQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O/c1-3-26-30-16-14-25(34-26)24-9-6-15-31-29(24)38-21-12-10-20(11-13-21)33-27-22-7-4-5-8-23(22)28(36-35-27)37-18-19(2)17-32-37/h4-18H,3H2,1-2H3,(H,33,35).
What are the key properties of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine?
N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine has a molecular weight of 500.57 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine is sourced from PubChem (CID 58482322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).