(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione

C26H31F2N5O2S — CID 138627558

About (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione

(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione (PubChem CID 138627558) has the molecular formula C26H31F2N5O2S and a molecular weight of 515.63 g/mol. Its IUPAC name is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione.

Molecular Properties

• Compound Name: (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione
• PubChem CID: 138627558
• Molecular Formula: C26H31F2N5O2S
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.22
• IUPAC Name: (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione
• SMILES: CCN[C@H](CC(=S)N1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C26H31F2N5O2S/c1-4-30-19(15-5-7-17(27)8-6-15)14-21(36)33-11-9-16(10-12-33)26-31-23-18(25(29)32-26)13-20(34-2)24(35-3)22(23)28/h5-8,13,16,19,30H,4,9-12,14H2,1-3H3,(H2,29,31,32)/t19-/m1/s1
• InChIKey: BILDUDFLQIXOGO-LJQANCHMSA-N
• XLogP: 4.76
• TPSA: 85.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione?

The IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione (CID 138627558) is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione.

What is the SMILES notation for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione?

The canonical SMILES for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione is CCN[C@H](CC(=S)N1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.

What is the InChIKey of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione?

The InChIKey is BILDUDFLQIXOGO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31F2N5O2S/c1-4-30-19(15-5-7-17(27)8-6-15)14-21(36)33-11-9-16(10-12-33)26-31-23-18(25(29)32-26)13-20(34-2)24(35-3)22(23)28/h5-8,13,16,19,30H,4,9-12,14H2,1-3H3,(H2,29,31,32)/t19-/m1/s1.

What are the key properties of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione?

(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione has a molecular weight of 515.63 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperidin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione is sourced from PubChem (CID 138627558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).