2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate

C30H36FN6O7PS — CID 10417078

About 2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate

2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate (PubChem CID 10417078) has the molecular formula C30H36FN6O7PS and a molecular weight of 674.69 g/mol. Its IUPAC name is 2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate
• PubChem CID: 10417078
• Molecular Formula: C30H36FN6O7PS
• Molecular Weight: 674.69 g/mol
• Exact Mass: 674.21
• IUPAC Name: 2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate
• SMILES: COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4F)s3)ncnc2cc1OCCCN1CCCCC1CCOP(=O)(O)O
• InChI: InChI=1S/C30H36FN6O7PS/c1-42-26-16-22-25(17-27(26)43-13-6-12-37-11-5-4-7-20(37)10-14-44-45(39,40)41)33-19-34-29(22)36-30-32-18-21(46-30)15-28(38)35-24-9-3-2-8-23(24)31/h2-3,8-9,16-20H,4-7,10-15H2,1H3,(H,35,38)(H2,39,40,41)(H,32,33,34,36)
• InChIKey: GGUQHKJQZQTDON-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 168.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
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 2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate?

The IUPAC name of 2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate (CID 10417078) is 2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate.

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

The canonical SMILES for 2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate is COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4F)s3)ncnc2cc1OCCCN1CCCCC1CCOP(=O)(O)O.

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

The InChIKey is GGUQHKJQZQTDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN6O7PS/c1-42-26-16-22-25(17-27(26)43-13-6-12-37-11-5-4-7-20(37)10-14-44-45(39,40)41)33-19-34-29(22)36-30-32-18-21(46-30)15-28(38)35-24-9-3-2-8-23(24)31/h2-3,8-9,16-20H,4-7,10-15H2,1H3,(H,35,38)(H2,39,40,41)(H,32,33,34,36).

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

2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate has a molecular weight of 674.69 g/mol, XLogP of 5.28, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[4-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-2-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 10417078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).