N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine

C₂₈H₃₅F₃N₄ — CID 156548275

About N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine

N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine (PubChem CID 156548275) has the molecular formula C₂₈H₃₅F₃N₄ and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine
• PubChem CID: 156548275
• Molecular Formula: C₂₈H₃₅F₃N₄
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.28
• IUPAC Name: N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine
• SMILES: C=Cc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)C(C)C)c3F)c2cc1C(C)(C)N(C)C
• InChI: InChI=1S/C28H35F3N4/c1-10-19-14-24-21(15-23(19)27(6,7)35(8)9)26(34-18(5)33-24)32-17(4)20-12-11-13-22(25(20)29)28(30,31)16(2)3/h10-17H,1H2,2-9H3,(H,32,33,34)/t17-/m1/s1
• InChIKey: JTSAUNBGTBEZEI-QGZVFWFLSA-N
• XLogP: 7.44
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine (CID 156548275) is N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine is C=Cc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)C(C)C)c3F)c2cc1C(C)(C)N(C)C.

What is the InChIKey of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine?

The InChIKey is JTSAUNBGTBEZEI-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H35F3N4/c1-10-19-14-24-21(15-23(19)27(6,7)35(8)9)26(34-18(5)33-24)32-17(4)20-12-11-13-22(25(20)29)28(30,31)16(2)3/h10-17H,1H2,2-9H3,(H,32,33,34)/t17-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine?

N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine has a molecular weight of 484.61 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-6-[2-(dimethylamino)propan-2-yl]-7-ethenyl-2-methylquinazolin-4-amine is sourced from PubChem (CID 156548275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156548275 — identifiers, structure, computed properties (public domain)

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