(1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C69H82ClF2N25O5Si — CID 161491897

About (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

(1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 161491897) has the molecular formula C69H82ClF2N25O5Si and a molecular weight of 1443.12 g/mol. Its IUPAC name is (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

• Compound Name: (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• PubChem CID: 161491897
• Molecular Formula: C69H82ClF2N25O5Si
• Molecular Weight: 1443.12 g/mol
• Exact Mass: 1441.64
• IUPAC Name: (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• SMILES: Cc1ccc(-c2nc3c4cnn(CCCl)c4nc(N)n3n2)o1.Cc1ccc(-c2nc3c4cnn(CCN5CCN(c6cc([C@H](C)O)ccc6F)CC5)c4nc(N)n3n2)o1.Cc1ccc(-c2nc3c4cnn(CCN5CCN(c6cc([C@H](C)O[Si](C)(C)C(C)(C)C)ccc6F)CC5)c4nc(N)n3n2)o1
• InChI: InChI=1S/C31H42FN9O2Si.C25H28FN9O2.C13H12ClN7O/c1-20-8-11-26(42-20)27-35-29-23-19-34-40(28(23)36-30(33)41(29)37-27)17-14-38-12-15-39(16-13-38)25-18-22(9-10-24(25)32)21(2)43-44(6,7)31(3,4)5;1-15-3-6-21(37-15)22-29-24-18-14-28-34(23(18)30-25(27)35(24)31-22)12-9-32-7-10-33(11-8-32)20-13-17(16(2)36)4-5-19(20)26;1-7-2-3-9(22-7)10-17-12-8-6-16-20(5-4-14)11(8)18-13(15)21(12)19-10/h8-11,18-19,21H,12-17H2,1-7H3,(H2,33,36);3-6,13-14,16,36H,7-12H2,1-2H3,(H2,27,30);2-3,6H,4-5H2,1H3,(H2,15,18)/t21-;16-;/m00./s1
• InChIKey: WFSJMPGROOQHST-DXBMHXTQSA-N
• XLogP: 10.17
• TPSA: 342.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.12
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The IUPAC name of (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 161491897) is (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

What is the SMILES notation for (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The canonical SMILES for (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Cc1ccc(-c2nc3c4cnn(CCCl)c4nc(N)n3n2)o1.Cc1ccc(-c2nc3c4cnn(CCN5CCN(c6cc([C@H](C)O)ccc6F)CC5)c4nc(N)n3n2)o1.Cc1ccc(-c2nc3c4cnn(CCN5CCN(c6cc([C@H](C)O[Si](C)(C)C(C)(C)C)ccc6F)CC5)c4nc(N)n3n2)o1.

What is the InChIKey of (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The InChIKey is WFSJMPGROOQHST-DXBMHXTQSA-N. The full InChI is InChI=1S/C31H42FN9O2Si.C25H28FN9O2.C13H12ClN7O/c1-20-8-11-26(42-20)27-35-29-23-19-34-40(28(23)36-30(33)41(29)37-27)17-14-38-12-15-39(16-13-38)25-18-22(9-10-24(25)32)21(2)43-44(6,7)31(3,4)5;1-15-3-6-21(37-15)22-29-24-18-14-28-34(23(18)30-25(27)35(24)31-22)12-9-32-7-10-33(11-8-32)20-13-17(16(2)36)4-5-19(20)26;1-7-2-3-9(22-7)10-17-12-8-6-16-20(5-4-14)11(8)18-13(15)21(12)19-10/h8-11,18-19,21H,12-17H2,1-7H3,(H2,33,36);3-6,13-14,16,36H,7-12H2,1-2H3,(H2,27,30);2-3,6H,4-5H2,1H3,(H2,15,18)/t21-;16-;/m00./s1.

What are the key properties of (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

(1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 1443.12 g/mol, XLogP of 10.17, 17 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[3-[4-[2-[7-amino-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]ethanol;10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;10-(2-chloroethyl)-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 161491897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).