N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine

C26H31F3N4O3 — CID 167259618

About N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine

N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine (PubChem CID 167259618) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
• PubChem CID: 167259618
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
• SMILES: COCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3c(F)cc(C4(OC)CCOCC4)cc23)c1
• InChI: InChI=1S/C26H31F3N4O3/c1-15(17-9-19(11-20(30)10-17)26(28,29)14-34-3)31-24-21-12-18(25(35-4)5-7-36-8-6-25)13-22(27)23(21)32-16(2)33-24/h9-13,15H,5-8,14,30H2,1-4H3,(H,31,32,33)/t15-/m1/s1
• InChIKey: CTWDUENKCBZYRU-OAHLLOKOSA-N
• XLogP: 5.22
• TPSA: 91.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine (CID 167259618) is N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine is COCC(F)(F)c1cc(N)cc([C@@H](C)Nc2nc(C)nc3c(F)cc(C4(OC)CCOCC4)cc23)c1.

What is the InChIKey of N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

The InChIKey is CTWDUENKCBZYRU-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-15(17-9-19(11-20(30)10-17)26(28,29)14-34-3)31-24-21-12-18(25(35-4)5-7-36-8-6-25)13-22(27)23(21)32-16(2)33-24/h9-13,15H,5-8,14,30H2,1-4H3,(H,31,32,33)/t15-/m1/s1.

What are the key properties of N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine?

N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine has a molecular weight of 504.55 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-amino-5-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-8-fluoro-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine is sourced from PubChem (CID 167259618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).