[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

C35H49FN7O7P — CID 69462415

IUPAC[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
SMILESCOCCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)C(COP(=O)(O)O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H49FN7O7P/c1-33(2,3)35(34(4,5)6,22-50-51(45,46)47)43(15-17-48-7)14-9-16-49-27-12-13-28-29(21-27)37-23-38-32(28)40-30-19-26(41-42-30)20-31(44)39-25-11-8-10-24(36)18-25/h8,10-13,18-19,21,23H,9,14-17,20,22H2,1-7H3,(H,39,44)(H2,45,46,47)(H2,37,38,40,41,42)
InChIKeyCLXUFPJRNIRPLT-UHFFFAOYSA-N
MW729.79 g/mol
LogP6.07
Rot. Bonds17

About [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

[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 (PubChem CID 69462415) has the molecular formula C35H49FN7O7P and a molecular weight of 729.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID69462415
Molecular FormulaC35H49FN7O7P
Molecular Weight729.79 g/mol
Exact Mass729.34
IUPAC Name[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
SMILESCOCCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)C(COP(=O)(O)O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H49FN7O7P/c1-33(2,3)35(34(4,5)6,22-50-51(45,46)47)43(15-17-48-7)14-9-16-49-27-12-13-28-29(21-27)37-23-38-32(28)40-30-19-26(41-42-30)20-31(44)39-25-11-8-10-24(36)18-25/h8,10-13,18-19,21,23H,9,14-17,20,22H2,1-7H3,(H,39,44)(H2,45,46,47)(H2,37,38,40,41,42)
InChIKeyCLXUFPJRNIRPLT-UHFFFAOYSA-N
XLogP6.07
TPSA184.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.79
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] dihydrogen phosphate
CID 10371396
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
N-(3-fluorophenyl)-2-[3-[[7-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 68663047
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 [3-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropylamino]-3-methylbutyl] phosphate
CID 68662784
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
[(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
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
CID 87641661
CID 87641661
2-[3-[[7-[3-[2,2-dimethylpropyl(ethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 91137645
[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate
CID 154455992

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)C(COP(=O)(O)O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of [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?
The InChIKey is CLXUFPJRNIRPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN7O7P/c1-33(2,3)35(34(4,5)6,22-50-51(45,46)47)43(15-17-48-7)14-9-16-49-27-12-13-28-29(21-27)37-23-38-32(28)40-30-19-26(41-42-30)20-31(44)39-25-11-8-10-24(36)18-25/h8,10-13,18-19,21,23H,9,14-17,20,22H2,1-7H3,(H,39,44)(H2,45,46,47)(H2,37,38,40,41,42).
What are the key properties of [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?
[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 has a molecular weight of 729.79 g/mol, XLogP of 6.07, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 69462415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).