7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine

C₂₆H₂₉ClF₂N₄O₅ — CID 172678929

About 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine

7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine (PubChem CID 172678929) has the molecular formula C₂₆H₂₉ClF₂N₄O₅ and a molecular weight of 550.99 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
• PubChem CID: 172678929
• Molecular Formula: C₂₆H₂₉ClF₂N₄O₅
• Molecular Weight: 550.99 g/mol
• Exact Mass: 550.18
• IUPAC Name: 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
• SMILES: COCC(F)(F)c1cc([C@@H](C)Nc2nc(C)nc3cc(Cl)c(C4(OC)CCOCC4)cc23)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H29ClF2N4O5/c1-15(17-9-18(26(28,29)14-36-3)11-19(10-17)33(34)35)30-24-20-12-21(25(37-4)5-7-38-8-6-25)22(27)13-23(20)31-16(2)32-24/h9-13,15H,5-8,14H2,1-4H3,(H,30,31,32)/t15-/m1/s1
• InChIKey: ACVSZAAELUYRGK-OAHLLOKOSA-N
• XLogP: 6.06
• TPSA: 108.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

The IUPAC name of 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine (CID 172678929) is 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine.

What is the SMILES notation for 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

The canonical SMILES for 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine is COCC(F)(F)c1cc([C@@H](C)Nc2nc(C)nc3cc(Cl)c(C4(OC)CCOCC4)cc23)cc([N+](=O)[O-])c1.

What is the InChIKey of 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

The InChIKey is ACVSZAAELUYRGK-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29ClF2N4O5/c1-15(17-9-18(26(28,29)14-36-3)11-19(10-17)33(34)35)30-24-20-12-21(25(37-4)5-7-38-8-6-25)22(27)13-23(20)31-16(2)32-24/h9-13,15H,5-8,14H2,1-4H3,(H,30,31,32)/t15-/m1/s1.

What are the key properties of 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine has a molecular weight of 550.99 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethyl]-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine is sourced from PubChem (CID 172678929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172678929 — identifiers, structure, computed properties (public domain)

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