benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate)

C64H72F4N12O16P2S2 — CID 174580472

IUPACbenzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate)
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCOP(=O)(OC)OC1CCNCC1.COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCOP(=O)(OC)OC1CCNCC1.Oc1ccc(O)cc1
InChIInChI=1S/2C29H33F2N6O7PS.C6H6O2/c2*1-40-24-14-20-23(15-25(24)42-11-4-12-43-45(39,41-2)44-18-7-9-32-10-8-18)34-17-35-28(20)37-29-33-16-19(46-29)13-26(38)36-22-6-3-5-21(30)27(22)31;7-5-1-2-6(8)4-3-5/h2*3,5-6,14-18,32H,4,7-13H2,1-2H3,(H,36,38)(H,33,34,35,37);1-4,7-8H
InChIKeyHQJCKSDAMCFIJK-UHFFFAOYSA-N
MW1467.42 g/mol
LogP12.31
Rot. Bonds30

About benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate)

benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate) (PubChem CID 174580472) has the molecular formula C64H72F4N12O16P2S2 and a molecular weight of 1467.42 g/mol. Its IUPAC name is benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate).

Molecular Properties

Compound Namebenzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate)
PubChem CID174580472
Molecular FormulaC64H72F4N12O16P2S2
Molecular Weight1467.42 g/mol
Exact Mass1466.40
IUPAC Namebenzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate)
SMILESCOc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCOP(=O)(OC)OC1CCNCC1.COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCOP(=O)(OC)OC1CCNCC1.Oc1ccc(O)cc1
InChIInChI=1S/2C29H33F2N6O7PS.C6H6O2/c2*1-40-24-14-20-23(15-25(24)42-11-4-12-43-45(39,41-2)44-18-7-9-32-10-8-18)34-17-35-28(20)37-29-33-16-19(46-29)13-26(38)36-22-6-3-5-21(30)27(22)31;7-5-1-2-6(8)4-3-5/h2*3,5-6,14-18,32H,4,7-13H2,1-2H3,(H,36,38)(H,33,34,35,37);1-4,7-8H
InChIKeyHQJCKSDAMCFIJK-UHFFFAOYSA-N
XLogP12.31
TPSA350.56 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001467.42
LogP ≤ 512.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate)?
The IUPAC name of benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate) (CID 174580472) is benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate).
What is the SMILES notation for benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate)?
The canonical SMILES for benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate) is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCOP(=O)(OC)OC1CCNCC1.COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCOP(=O)(OC)OC1CCNCC1.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate)?
The InChIKey is HQJCKSDAMCFIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H33F2N6O7PS.C6H6O2/c2*1-40-24-14-20-23(15-25(24)42-11-4-12-43-45(39,41-2)44-18-7-9-32-10-8-18)34-17-35-28(20)37-29-33-16-19(46-29)13-26(38)36-22-6-3-5-21(30)27(22)31;7-5-1-2-6(8)4-3-5/h2*3,5-6,14-18,32H,4,7-13H2,1-2H3,(H,36,38)(H,33,34,35,37);1-4,7-8H.
What are the key properties of benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate)?
benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate) has a molecular weight of 1467.42 g/mol, XLogP of 12.31, 30 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;bis(3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl methyl piperidin-4-yl phosphate) is sourced from PubChem (CID 174580472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).