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

C37H53FN7O7P — CID 68663364

IUPACditert-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
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCOP(=O)(OC(C)(C)C)OC(C)(C)C)CC(C)C
InChIInChI=1S/C37H53FN7O7P/c1-25(2)23-45(15-17-50-53(47,51-36(3,4)5)52-37(6,7)8)14-11-16-49-32-22-30-29(21-31(32)48-9)35(40-24-39-30)42-33-19-28(43-44-33)20-34(46)41-27-13-10-12-26(38)18-27/h10,12-13,18-19,21-22,24-25H,11,14-17,20,23H2,1-9H3,(H,41,46)(H2,39,40,42,43,44)
InChIKeyCJNIJTRKIAKXAW-UHFFFAOYSA-N
MW757.85 g/mol
LogP7.91
Rot. Bonds19

About 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

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 (PubChem CID 68663364) has the molecular formula C37H53FN7O7P and a molecular weight of 757.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID68663364
Molecular FormulaC37H53FN7O7P
Molecular Weight757.85 g/mol
Exact Mass757.37
IUPAC Nameditert-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
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCOP(=O)(OC(C)(C)C)OC(C)(C)C)CC(C)C
InChIInChI=1S/C37H53FN7O7P/c1-25(2)23-45(15-17-50-53(47,51-36(3,4)5)52-37(6,7)8)14-11-16-49-32-22-30-29(21-31(32)48-9)35(40-24-39-30)42-33-19-28(43-44-33)20-34(46)41-27-13-10-12-26(38)18-27/h10,12-13,18-19,21-22,24-25H,11,14-17,20,23H2,1-9H3,(H,41,46)(H2,39,40,42,43,44)
InChIKeyCJNIJTRKIAKXAW-UHFFFAOYSA-N
XLogP7.91
TPSA162.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.85
LogP ≤ 57.91
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

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
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
[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-[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
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
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-[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
2-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-(2-methoxyethyl)amino]ethyl dihydrogen phosphate
CID 10394639
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-(3-fluorophenyl)-2-[4-[[7-[3-[2-hydroxyethyl(2-methylpropyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazol-1-yl]acetamide
CID 11353566

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCOP(=O)(OC(C)(C)C)OC(C)(C)C)CC(C)C.
What is the InChIKey of 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?
The InChIKey is CJNIJTRKIAKXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53FN7O7P/c1-25(2)23-45(15-17-50-53(47,51-36(3,4)5)52-37(6,7)8)14-11-16-49-32-22-30-29(21-31(32)48-9)35(40-24-39-30)42-33-19-28(43-44-33)20-34(46)41-27-13-10-12-26(38)18-27/h10,12-13,18-19,21-22,24-25H,11,14-17,20,23H2,1-9H3,(H,41,46)(H2,39,40,42,43,44).
What are the key properties of 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?
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 has a molecular weight of 757.85 g/mol, XLogP of 7.91, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68663364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).