CID 87641661

C26H30AsFN6O6P — CID 87641661

IUPAC—
SMILESCCN(CCCOc1ccc2c(Nc3cc(CC(=O)[As]c4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIInChI=1S/C26H30AsFN6O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)29-17-30-26(22)31-25-15-20(32-33-25)14-24(35)27-18-5-3-6-19(28)13-18/h3,5-8,13,15-17H,2,4,9-12,14H2,1H3,(H2,36,37,38)(H2,29,30,31,32,33)
InChIKeyIMFCGXDMYABZKL-UHFFFAOYSA-N
MW647.46 g/mol
LogP2.53
Rot. Bonds16

About CID 87641661

CID 87641661 (PubChem CID 87641661) has the molecular formula C26H30AsFN6O6P and a molecular weight of 647.46 g/mol.

Molecular Properties

Compound NameCID 87641661
PubChem CID87641661
Molecular FormulaC26H30AsFN6O6P
Molecular Weight647.46 g/mol
Exact Mass647.12
IUPAC Name—
SMILESCCN(CCCOc1ccc2c(Nc3cc(CC(=O)[As]c4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIInChI=1S/C26H30AsFN6O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)29-17-30-26(22)31-25-15-20(32-33-25)14-24(35)27-18-5-3-6-19(28)13-18/h3,5-8,13,15-17H,2,4,9-12,14H2,1H3,(H2,36,37,38)(H2,29,30,31,32,33)
InChIKeyIMFCGXDMYABZKL-UHFFFAOYSA-N
XLogP2.53
TPSA162.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.46
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate
CID 87132733
ethane;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;propane
CID 143578521
2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dimethyl phosphite
CID 59011198
2-[ethyl-[3-[4-[[3-[3-(3-fluorophenyl)-2-oxopropyl]-2H-pyrrol-5-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
CID 159510754
[2-tert-butyl-2-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl-(2-methoxyethyl)amino]-3,3-dimethylbutyl] dihydrogen phosphate
CID 69462415
[3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate
CID 10371396
2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
CID 10009384
[(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 10008707
ditert-butyl [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate
CID 68662784
2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
CID 10371979
N-(3-fluorophenyl)-2-[3-[[7-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 68662297
ditert-butyl 2-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-(2-methylpropyl)amino]ethyl phosphate
CID 68663364

Frequently Asked Questions

What is the IUPAC name of CID 87641661?
The IUPAC name of CID 87641661 (CID 87641661) is not available.
What is the SMILES notation for CID 87641661?
The canonical SMILES for CID 87641661 is CCN(CCCOc1ccc2c(Nc3cc(CC(=O)[As]c4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O.
What is the InChIKey of CID 87641661?
The InChIKey is IMFCGXDMYABZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30AsFN6O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)29-17-30-26(22)31-25-15-20(32-33-25)14-24(35)27-18-5-3-6-19(28)13-18/h3,5-8,13,15-17H,2,4,9-12,14H2,1H3,(H2,36,37,38)(H2,29,30,31,32,33).
What are the key properties of CID 87641661?
CID 87641661 has a molecular weight of 647.46 g/mol, XLogP of 2.53, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87641661 is sourced from PubChem (CID 87641661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).