4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride

C33H31Cl2N6O5P — CID 160871684

IUPAC4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride
SMILESCl.Cl.O=P(O)(O)OCCCCc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C33H29N6O5P.2ClH/c40-45(41,42)43-22-7-6-14-30-34-21-19-29(37-30)28-13-8-20-35-33(28)44-25-17-15-24(16-18-25)36-32-27-12-5-4-11-26(27)31(38-39-32)23-9-2-1-3-10-23;;/h1-5,8-13,15-21H,6-7,14,22H2,(H,36,39)(H2,40,41,42);2*1H
InChIKeyWDYQGOFDHCNUPZ-UHFFFAOYSA-N
MW693.53 g/mol
LogP7.96
Rot. Bonds12

About 4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride

4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride (PubChem CID 160871684) has the molecular formula C33H31Cl2N6O5P and a molecular weight of 693.53 g/mol. Its IUPAC name is 4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride
PubChem CID160871684
Molecular FormulaC33H31Cl2N6O5P
Molecular Weight693.53 g/mol
Exact Mass692.15
IUPAC Name4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride
SMILESCl.Cl.O=P(O)(O)OCCCCc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1
InChIInChI=1S/C33H29N6O5P.2ClH/c40-45(41,42)43-22-7-6-14-30-34-21-19-29(37-30)28-13-8-20-35-33(28)44-25-17-15-24(16-18-25)36-32-27-12-5-4-11-26(27)31(38-39-32)23-9-2-1-3-10-23;;/h1-5,8-13,15-21H,6-7,14,22H2,(H,36,39)(H2,40,41,42);2*1H
InChIKeyWDYQGOFDHCNUPZ-UHFFFAOYSA-N
XLogP7.96
TPSA152.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.53
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid
CID 66731609
N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
CID 66731895
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-3-ylphthalazin-1-amine
CID 66731857
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-2-ylphthalazin-1-amine
CID 66732076
3-[[4-[2-[[5-[(4-phenylphthalazin-1-yl)amino]-2-pyridinyl]oxy]-3-pyridinyl]pyrimidin-2-yl]amino]propan-1-ol
CID 66731419
4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one
CID 66732085
N-[5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-4-phenylphthalazin-1-amine
CID 24855843
[6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol
CID 66731422
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
N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylpyrazol-1-yl)phthalazin-1-amine
CID 58482322
3-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]-6-phenylpyridazine-4-carboxylic acid
CID 66731501
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine
CID 66732204

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride?
The IUPAC name of 4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride (CID 160871684) is 4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride.
What is the SMILES notation for 4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride?
The canonical SMILES for 4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride is Cl.Cl.O=P(O)(O)OCCCCc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc2)n1.
What is the InChIKey of 4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride?
The InChIKey is WDYQGOFDHCNUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N6O5P.2ClH/c40-45(41,42)43-22-7-6-14-30-34-21-19-29(37-30)28-13-8-20-35-33(28)44-25-17-15-24(16-18-25)36-32-27-12-5-4-11-26(27)31(38-39-32)23-9-2-1-3-10-23;;/h1-5,8-13,15-21H,6-7,14,22H2,(H,36,39)(H2,40,41,42);2*1H.
What are the key properties of 4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride?
4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride has a molecular weight of 693.53 g/mol, XLogP of 7.96, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride is sourced from PubChem (CID 160871684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).