[4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate

C29H33F2N6O7PS — CID 91570903

About [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate

[4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate (PubChem CID 91570903) has the molecular formula C29H33F2N6O7PS and a molecular weight of 678.66 g/mol. Its IUPAC name is [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate
• PubChem CID: 91570903
• Molecular Formula: C29H33F2N6O7PS
• Molecular Weight: 678.66 g/mol
• Exact Mass: 678.18
• IUPAC Name: [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate
• SMILES: COc1cc2c(Nc3ncc(CC(=O)Nc4ccc(F)c(F)c4)s3)ncnc2cc1OCCCC(OP(=O)(O)O)C1CCNCC1
• InChI: InChI=1S/C29H33F2N6O7PS/c1-42-25-13-20-23(14-26(25)43-10-2-3-24(44-45(39,40)41)17-6-8-32-9-7-17)34-16-35-28(20)37-29-33-15-19(46-29)12-27(38)36-18-4-5-21(30)22(31)11-18/h4-5,11,13-17,24,32H,2-3,6-10,12H2,1H3,(H,36,38)(H2,39,40,41)(H,33,34,35,37)
• InChIKey: CKFWDBPWLGMDTG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 177.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate?

The IUPAC name of [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate (CID 91570903) is [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate.

What is the SMILES notation for [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate?

The canonical SMILES for [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate is COc1cc2c(Nc3ncc(CC(=O)Nc4ccc(F)c(F)c4)s3)ncnc2cc1OCCCC(OP(=O)(O)O)C1CCNCC1.

What is the InChIKey of [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate?

The InChIKey is CKFWDBPWLGMDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N6O7PS/c1-42-25-13-20-23(14-26(25)43-10-2-3-24(44-45(39,40)41)17-6-8-32-9-7-17)34-16-35-28(20)37-29-33-15-19(46-29)12-27(38)36-18-4-5-21(30)22(31)11-18/h4-5,11,13-17,24,32H,2-3,6-10,12H2,1H3,(H,36,38)(H2,39,40,41)(H,33,34,35,37).

What are the key properties of [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate?

[4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate has a molecular weight of 678.66 g/mol, XLogP of 4.93, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[5-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxy-1-piperidin-4-ylbutyl] dihydrogen phosphate is sourced from PubChem (CID 91570903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).