[(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate

C28H32F2N7O7P — CID 10054995

IUPAC[(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1COP(=O)(O)O
InChIInChI=1S/C28H32F2N7O7P/c1-42-23-13-19-22(14-24(23)43-10-4-9-37-8-3-5-18(37)15-44-45(39,40)41)31-16-32-28(19)34-25-11-17(35-36-25)12-26(38)33-21-7-2-6-20(29)27(21)30/h2,6-7,11,13-14,16,18H,3-5,8-10,12,15H2,1H3,(H,33,38)(H2,39,40,41)(H2,31,32,34,35,36)/t18-/m1/s1
InChIKeyVFSDDMANLYSYLE-GOSISDBHSA-N
MW647.58 g/mol
LogP3.91
Rot. Bonds14

About [(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate

[(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 10054995) has the molecular formula C28H32F2N7O7P and a molecular weight of 647.58 g/mol. Its IUPAC name is [(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
PubChem CID10054995
Molecular FormulaC28H32F2N7O7P
Molecular Weight647.58 g/mol
Exact Mass647.21
IUPAC Name[(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1COP(=O)(O)O
InChIInChI=1S/C28H32F2N7O7P/c1-42-23-13-19-22(14-24(23)43-10-4-9-37-8-3-5-18(37)15-44-45(39,40)41)31-16-32-28(19)34-25-11-17(35-36-25)12-26(38)33-21-7-2-6-20(29)27(21)30/h2,6-7,11,13-14,16,18H,3-5,8-10,12,15H2,1H3,(H,33,38)(H2,39,40,41)(H2,31,32,34,35,36)/t18-/m1/s1
InChIKeyVFSDDMANLYSYLE-GOSISDBHSA-N
XLogP3.91
TPSA184.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.58
LogP ≤ 53.91
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate (CID 10054995) is [(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1COP(=O)(O)O.
What is the InChIKey of [(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?
The InChIKey is VFSDDMANLYSYLE-GOSISDBHSA-N. The full InChI is InChI=1S/C28H32F2N7O7P/c1-42-23-13-19-22(14-24(23)43-10-4-9-37-8-3-5-18(37)15-44-45(39,40)41)31-16-32-28(19)34-25-11-17(35-36-25)12-26(38)33-21-7-2-6-20(29)27(21)30/h2,6-7,11,13-14,16,18H,3-5,8-10,12,15H2,1H3,(H,33,38)(H2,39,40,41)(H2,31,32,34,35,36)/t18-/m1/s1.
What are the key properties of [(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?
[(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 647.58 g/mol, XLogP of 3.91, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 10054995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).