1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol

C27H36F2N4O5 — CID 167029027

About 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol

1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 167029027) has the molecular formula C27H36F2N4O5 and a molecular weight of 534.60 g/mol. Its IUPAC name is 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol
• PubChem CID: 167029027
• Molecular Formula: C27H36F2N4O5
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.27
• IUPAC Name: 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol
• SMILES: COCC(COC)Oc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)C(C)(C)O)c3)nc(C)nc2cc1OC
• InChI: InChI=1S/C27H36F2N4O5/c1-15(17-8-18(10-19(30)9-17)27(28,29)26(3,4)34)31-25-21-11-24(38-20(13-35-5)14-36-6)23(37-7)12-22(21)32-16(2)33-25/h8-12,15,20,34H,13-14,30H2,1-7H3,(H,31,32,33)/t15-/m1/s1
• InChIKey: HKATZISLWQIREO-OAHLLOKOSA-N
• XLogP: 4.61
• TPSA: 120.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?

The IUPAC name of 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol (CID 167029027) is 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol.

What is the SMILES notation for 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?

The canonical SMILES for 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol is COCC(COC)Oc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)C(C)(C)O)c3)nc(C)nc2cc1OC.

What is the InChIKey of 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?

The InChIKey is HKATZISLWQIREO-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H36F2N4O5/c1-15(17-8-18(10-19(30)9-17)27(28,29)26(3,4)34)31-25-21-11-24(38-20(13-35-5)14-36-6)23(37-7)12-22(21)32-16(2)33-25/h8-12,15,20,34H,13-14,30H2,1-7H3,(H,31,32,33)/t15-/m1/s1.

What are the key properties of 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol?

1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 534.60 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-5-[(1R)-1-[[6-(1,3-dimethoxypropan-2-yloxy)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]phenyl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 167029027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).