2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate

C27H32F2N7O7P — CID 11250683

IUPAC2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate
SMILESCCN(CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)CCOP(=O)(O)O
InChIInChI=1S/C27H32F2N7O7P/c1-3-35(9-11-43-44(38,39)40)8-5-10-42-24-13-22-19(12-23(24)41-2)27(31-17-30-22)33-18-14-32-36(15-18)16-25(37)34-21-7-4-6-20(28)26(21)29/h4,6-7,12-15,17H,3,5,8-11,16H2,1-2H3,(H,34,37)(H,30,31,33)(H2,38,39,40)
InChIKeyGZANMGSHNUKWHM-UHFFFAOYSA-N
MW635.57 g/mol
LogP3.70
Rot. Bonds16

About 2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate

2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate (PubChem CID 11250683) has the molecular formula C27H32F2N7O7P and a molecular weight of 635.57 g/mol. Its IUPAC name is 2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate
PubChem CID11250683
Molecular FormulaC27H32F2N7O7P
Molecular Weight635.57 g/mol
Exact Mass635.21
IUPAC Name2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate
SMILESCCN(CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)CCOP(=O)(O)O
InChIInChI=1S/C27H32F2N7O7P/c1-3-35(9-11-43-44(38,39)40)8-5-10-42-24-13-22-19(12-23(24)41-2)27(31-17-30-22)33-18-14-32-36(15-18)16-25(37)34-21-7-4-6-20(28)26(21)29/h4,6-7,12-15,17H,3,5,8-11,16H2,1-2H3,(H,34,37)(H,30,31,33)(H2,38,39,40)
InChIKeyGZANMGSHNUKWHM-UHFFFAOYSA-N
XLogP3.70
TPSA173.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.57
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate (CID 11250683) is 2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate is CCN(CCCOc1cc2ncnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC)CCOP(=O)(O)O.
What is the InChIKey of 2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate?
The InChIKey is GZANMGSHNUKWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N7O7P/c1-3-35(9-11-43-44(38,39)40)8-5-10-42-24-13-22-19(12-23(24)41-2)27(31-17-30-22)33-18-14-32-36(15-18)16-25(37)34-21-7-4-6-20(28)26(21)29/h4,6-7,12-15,17H,3,5,8-11,16H2,1-2H3,(H,34,37)(H,30,31,33)(H2,38,39,40).
What are the key properties of 2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate?
2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate has a molecular weight of 635.57 g/mol, XLogP of 3.70, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[1-[2-(2,3-difluoroanilino)-2-oxoethyl]pyrazol-4-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-ethylamino]ethyl dihydrogen phosphate is sourced from PubChem (CID 11250683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).