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

C27H30FN6O7PS — CID 10394271

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

[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate (PubChem CID 10394271) has the molecular formula C27H30FN6O7PS and a molecular weight of 632.61 g/mol. Its IUPAC name is [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate
• PubChem CID: 10394271
• Molecular Formula: C27H30FN6O7PS
• Molecular Weight: 632.61 g/mol
• Exact Mass: 632.16
• IUPAC Name: [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate
• SMILES: COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(OP(=O)(O)O)C1
• InChI: InChI=1S/C27H30FN6O7PS/c1-39-23-12-21-22(13-24(23)40-9-3-7-34-8-6-19(15-34)41-42(36,37)38)30-16-31-26(21)33-27-29-14-20(43-27)11-25(35)32-18-5-2-4-17(28)10-18/h2,4-5,10,12-14,16,19H,3,6-9,11,15H2,1H3,(H,32,35)(H2,36,37,38)(H,29,30,31,33)
• InChIKey: WFIZWRJQRXALTJ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 168.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.61
LogP ≤ 5	4.11
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 [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate?

The IUPAC name of [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate (CID 10394271) is [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate.

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

The canonical SMILES for [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(OP(=O)(O)O)C1.

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

The InChIKey is WFIZWRJQRXALTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN6O7PS/c1-39-23-12-21-22(13-24(23)40-9-3-7-34-8-6-19(15-34)41-42(36,37)38)30-16-31-26(21)33-27-29-14-20(43-27)11-25(35)32-18-5-2-4-17(28)10-18/h2,4-5,10,12-14,16,19H,3,6-9,11,15H2,1H3,(H,32,35)(H2,36,37,38)(H,29,30,31,33).

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

[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate has a molecular weight of 632.61 g/mol, XLogP of 4.11, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate is sourced from PubChem (CID 10394271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).