N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

C38H38N8O2 — CID 77181613

IUPACN-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESCC1CN(CCCNc2nccc(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)C(C)CO1
InChIInChI=1S/C38H38N8O2/c1-26-25-47-27(2)24-46(26)23-9-21-40-38-41-22-19-34(43-38)33-14-8-20-39-37(33)48-30-17-15-29(16-18-30)42-36-32-13-7-6-12-31(32)35(44-45-36)28-10-4-3-5-11-28/h3-8,10-20,22,26-27H,9,21,23-25H2,1-2H3,(H,42,45)(H,40,41,43)
InChIKeyBARMVCVLUMVZPD-UHFFFAOYSA-N
MW638.78 g/mol
LogP7.60
Rot. Bonds11

About N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 77181613) has the molecular formula C38H38N8O2 and a molecular weight of 638.78 g/mol. Its IUPAC name is N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
PubChem CID77181613
Molecular FormulaC38H38N8O2
Molecular Weight638.78 g/mol
Exact Mass638.31
IUPAC NameN-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESCC1CN(CCCNc2nccc(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)C(C)CO1
InChIInChI=1S/C38H38N8O2/c1-26-25-47-27(2)24-46(26)23-9-21-40-38-41-22-19-34(43-38)33-14-8-20-39-37(33)48-30-17-15-29(16-18-30)42-36-32-13-7-6-12-31(32)35(44-45-36)28-10-4-3-5-11-28/h3-8,10-20,22,26-27H,9,21,23-25H2,1-2H3,(H,42,45)(H,40,41,43)
InChIKeyBARMVCVLUMVZPD-UHFFFAOYSA-N
XLogP7.60
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (CID 77181613) is N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is CC1CN(CCCNc2nccc(-c3cccnc3Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)n2)C(C)CO1.
What is the InChIKey of N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is BARMVCVLUMVZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O2/c1-26-25-47-27(2)24-46(26)23-9-21-40-38-41-22-19-34(43-38)33-14-8-20-39-37(33)48-30-17-15-29(16-18-30)42-36-32-13-7-6-12-31(32)35(44-45-36)28-10-4-3-5-11-28/h3-8,10-20,22,26-27H,9,21,23-25H2,1-2H3,(H,42,45)(H,40,41,43).
What are the key properties of N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 638.78 g/mol, XLogP of 7.60, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[3-(2,5-dimethylmorpholin-4-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 77181613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).