N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

C₂₉H₃₃FN₆O₄S — CID 11692745

About N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 11692745) has the molecular formula C₂₉H₃₃FN₆O₄S and a molecular weight of 580.69 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• PubChem CID: 11692745
• Molecular Formula: C₂₉H₃₃FN₆O₄S
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.23
• IUPAC Name: N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
• SMILES: COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCN1CCC(CCO)CC1
• InChI: InChI=1S/C29H33FN6O4S/c1-39-25-15-23-24(16-26(25)40-12-10-36-8-5-19(6-9-36)7-11-37)32-18-33-28(23)35-29-31-17-22(41-29)14-27(38)34-21-4-2-3-20(30)13-21/h2-4,13,15-19,37H,5-12,14H2,1H3,(H,34,38)(H,31,32,33,35)
• InChIKey: YHHMYGXRMGNXTI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 11692745) is N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCN1CCC(CCO)CC1.

What is the InChIKey of N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

The InChIKey is YHHMYGXRMGNXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4S/c1-39-25-15-23-24(16-26(25)40-12-10-36-8-5-19(6-9-36)7-11-37)32-18-33-28(23)35-29-31-17-22(41-29)14-27(38)34-21-4-2-3-20(30)13-21/h2-4,13,15-19,37H,5-12,14H2,1H3,(H,34,38)(H,31,32,33,35).

What are the key properties of N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?

N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 580.69 g/mol, XLogP of 4.63, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[2-[[7-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 11692745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11692745 — identifiers, structure, computed properties (public domain)

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