2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide

C24H21ClF2N4O4 — CID 69038956

About 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide

2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide (PubChem CID 69038956) has the molecular formula C24H21ClF2N4O4 and a molecular weight of 502.91 g/mol. Its IUPAC name is 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide
• PubChem CID: 69038956
• Molecular Formula: C24H21ClF2N4O4
• Molecular Weight: 502.91 g/mol
• Exact Mass: 502.12
• IUPAC Name: 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide
• SMILES: O=C(CC1=COC(O)C(Nc2ncnc3cc(OCCCCl)ccc23)=C1)Nc1cccc(F)c1F
• InChI: InChI=1S/C24H21ClF2N4O4/c25-7-2-8-34-15-5-6-16-19(11-15)28-13-29-23(16)31-20-9-14(12-35-24(20)33)10-21(32)30-18-4-1-3-17(26)22(18)27/h1,3-6,9,11-13,24,33H,2,7-8,10H2,(H,30,32)(H,28,29,31)
• InChIKey: NQAWWMVOCQXNFH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 105.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.91
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide?

The IUPAC name of 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide (CID 69038956) is 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide.

What is the SMILES notation for 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide?

The canonical SMILES for 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide is O=C(CC1=COC(O)C(Nc2ncnc3cc(OCCCCl)ccc23)=C1)Nc1cccc(F)c1F.

What is the InChIKey of 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide?

The InChIKey is NQAWWMVOCQXNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O4/c25-7-2-8-34-15-5-6-16-19(11-15)28-13-29-23(16)31-20-9-14(12-35-24(20)33)10-21(32)30-18-4-1-3-17(26)22(18)27/h1,3-6,9,11-13,24,33H,2,7-8,10H2,(H,30,32)(H,28,29,31).

What are the key properties of 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide?

2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide has a molecular weight of 502.91 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[7-(3-chloropropoxy)quinazolin-4-yl]amino]-2-hydroxy-2H-pyran-5-yl]-N-(2,3-difluorophenyl)acetamide is sourced from PubChem (CID 69038956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).