(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one

C27H32F2N6O3 — CID 138595783

About (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one

(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one (PubChem CID 138595783) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
• PubChem CID: 138595783
• Molecular Formula: C27H32F2N6O3
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.25
• IUPAC Name: (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
• SMILES: CCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)C2(CC2)C1)c1ccc(F)cc1
• InChI: InChI=1S/C27H32F2N6O3/c1-4-31-19(16-5-7-17(28)8-6-16)14-21(36)34-11-12-35(27(15-34)9-10-27)26-32-23-18(25(30)33-26)13-20(37-2)24(38-3)22(23)29/h5-8,13,19,31H,4,9-12,14-15H2,1-3H3,(H2,30,32,33)/t19-/m1/s1
• InChIKey: JJEMKJLKNRRPHG-LJQANCHMSA-N
• XLogP: 3.43
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?

The IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one (CID 138595783) is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one.

What is the SMILES notation for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?

The canonical SMILES for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one is CCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)C2(CC2)C1)c1ccc(F)cc1.

What is the InChIKey of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?

The InChIKey is JJEMKJLKNRRPHG-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-4-31-19(16-5-7-17(28)8-6-16)14-21(36)34-11-12-35(27(15-34)9-10-27)26-32-23-18(25(30)33-26)13-20(37-2)24(38-3)22(23)29/h5-8,13,19,31H,4,9-12,14-15H2,1-3H3,(H2,30,32,33)/t19-/m1/s1.

What are the key properties of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one?

(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one has a molecular weight of 526.59 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-4,7-diazaspiro[2.5]octan-7-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 138595783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).