3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid

C32H25N7O3 — CID 66731609

IUPAC3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C32H25N7O3/c40-28(41)17-20-35-32-34-19-16-27(37-32)26-11-6-18-33-31(26)42-23-14-12-22(13-15-23)36-30-25-10-5-4-9-24(25)29(38-39-30)21-7-2-1-3-8-21/h1-16,18-19H,17,20H2,(H,36,39)(H,40,41)(H,34,35,37)
InChIKeyKWYRPXSCCNIEDF-UHFFFAOYSA-N
MW555.60 g/mol
LogP6.57
Rot. Bonds10

About 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid

3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid (PubChem CID 66731609) has the molecular formula C32H25N7O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid
PubChem CID66731609
Molecular FormulaC32H25N7O3
Molecular Weight555.60 g/mol
Exact Mass555.20
IUPAC Name3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C32H25N7O3/c40-28(41)17-20-35-32-34-19-16-27(37-32)26-11-6-18-33-31(26)42-23-14-12-22(13-15-23)36-30-25-10-5-4-9-24(25)29(38-39-30)21-7-2-1-3-8-21/h1-16,18-19H,17,20H2,(H,36,39)(H,40,41)(H,34,35,37)
InChIKeyKWYRPXSCCNIEDF-UHFFFAOYSA-N
XLogP6.57
TPSA135.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
CID 66731895
3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol
CID 66731419
4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride
CID 160871684
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-3-ylphthalazin-1-amine
CID 66731857
N-[5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-4-phenylphthalazin-1-amine
CID 24855843
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-2-ylphthalazin-1-amine
CID 66732076
N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine
CID 66731455
4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one
CID 66732085
[6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol
CID 66731422
4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
CID 66731668
3-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]-6-phenylpyridazine-4-carboxylic acid
CID 66731501
N-methyl-4-[2-[4-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-amine
CID 58966971

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid (CID 66731609) is 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1.
What is the InChIKey of 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is KWYRPXSCCNIEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N7O3/c40-28(41)17-20-35-32-34-19-16-27(37-32)26-11-6-18-33-31(26)42-23-14-12-22(13-15-23)36-30-25-10-5-4-9-24(25)29(38-39-30)21-7-2-1-3-8-21/h1-16,18-19H,17,20H2,(H,36,39)(H,40,41)(H,34,35,37).
What are the key properties of 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid?
3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 555.60 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 66731609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).