ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate

C37H51FN7O7P — CID 68662719

IUPACditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCOP(=O)(OC(C)(C)C)OC(C)(C)C)C1CCC1
InChIInChI=1S/C37H51FN7O7P/c1-36(2,3)51-53(47,52-37(4,5)6)50-18-16-45(28-13-9-14-28)15-10-17-49-32-23-30-29(22-31(32)48-7)35(40-24-39-30)42-33-20-27(43-44-33)21-34(46)41-26-12-8-11-25(38)19-26/h8,11-12,19-20,22-24,28H,9-10,13-18,21H2,1-7H3,(H,41,46)(H2,39,40,42,43,44)
InChIKeyZCNMHUZBGAQTLZ-UHFFFAOYSA-N
MW755.83 g/mol
LogP7.80
Rot. Bonds18

About ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate

ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate (PubChem CID 68662719) has the molecular formula C37H51FN7O7P and a molecular weight of 755.83 g/mol. Its IUPAC name is ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate.

Molecular Properties

Compound Nameditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate
PubChem CID68662719
Molecular FormulaC37H51FN7O7P
Molecular Weight755.83 g/mol
Exact Mass755.36
IUPAC Nameditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCOP(=O)(OC(C)(C)C)OC(C)(C)C)C1CCC1
InChIInChI=1S/C37H51FN7O7P/c1-36(2,3)51-53(47,52-37(4,5)6)50-18-16-45(28-13-9-14-28)15-10-17-49-32-23-30-29(22-31(32)48-7)35(40-24-39-30)42-33-20-27(43-44-33)21-34(46)41-26-12-8-11-25(38)19-26/h8,11-12,19-20,22-24,28H,9-10,13-18,21H2,1-7H3,(H,41,46)(H2,39,40,42,43,44)
InChIKeyZCNMHUZBGAQTLZ-UHFFFAOYSA-N
XLogP7.80
TPSA162.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.83
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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
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
[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
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
2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 10196720
2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 69461840
2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 173170922
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
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
N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10152799
2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate
CID 10372064
N-(2,3-difluorophenyl)-2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10129182

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate?
The IUPAC name of ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate (CID 68662719) is ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate.
What is the SMILES notation for ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate?
The canonical SMILES for ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCOP(=O)(OC(C)(C)C)OC(C)(C)C)C1CCC1.
What is the InChIKey of ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate?
The InChIKey is ZCNMHUZBGAQTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51FN7O7P/c1-36(2,3)51-53(47,52-37(4,5)6)50-18-16-45(28-13-9-14-28)15-10-17-49-32-23-30-29(22-31(32)48-7)35(40-24-39-30)42-33-20-27(43-44-33)21-34(46)41-26-12-8-11-25(38)19-26/h8,11-12,19-20,22-24,28H,9-10,13-18,21H2,1-7H3,(H,41,46)(H2,39,40,42,43,44).
What are the key properties of ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate?
ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate has a molecular weight of 755.83 g/mol, XLogP of 7.80, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate is sourced from PubChem (CID 68662719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).