(1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C87H113ClF3N33O3Si2 — CID 158461747

About (1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

(1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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 158461747) has the molecular formula C87H113ClF3N33O3Si2 and a molecular weight of 1817.71 g/mol. Its IUPAC name is (1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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: (1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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: 158461747
• Molecular Formula: C87H113ClF3N33O3Si2
• Molecular Weight: 1817.71 g/mol
• Exact Mass: 1815.89
• IUPAC Name: (1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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: C[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)c(N2CCNCC2)c1.Cc1nccnc1-c1nc2c3cnn(CCCl)c3nc(N)n2n1.Cc1nccnc1-c1nc2c3cnn(CCN4CCN(c5cc([C@@H](C)O)ccc5F)CC4)c3nc(N)n2n1.Cc1nccnc1-c1nc2c3cnn(CCN4CCN(c5cc([C@@H](C)O[Si](C)(C)C(C)(C)C)ccc5F)CC4)c3nc(N)n2n1
• InChI: InChI=1S/C31H42FN11OSi.C25H28FN11O.C18H31FN2OSi.C13H12ClN9/c1-20-26(35-11-10-34-20)27-37-29-23-19-36-42(28(23)38-30(33)43(29)39-27)17-14-40-12-15-41(16-13-40)25-18-22(8-9-24(25)32)21(2)44-45(6,7)31(3,4)5;1-15-21(29-6-5-28-15)22-31-24-18-14-30-36(23(18)32-25(27)37(24)33-22)12-9-34-7-10-35(11-8-34)20-13-17(16(2)38)3-4-19(20)26;1-14(22-23(5,6)18(2,3)4)15-7-8-16(19)17(13-15)21-11-9-20-10-12-21;1-7-9(17-4-3-16-7)10-19-12-8-6-18-22(5-2-14)11(8)20-13(15)23(12)21-10/h8-11,18-19,21H,12-17H2,1-7H3,(H2,33,38);3-6,13-14,16,38H,7-12H2,1-2H3,(H2,27,32);7-8,13-14,20H,9-12H2,1-6H3;3-4,6H,2,5H2,1H3,(H2,15,20)/t21-;16-;14-;/m111./s1
• InChIKey: HFGLZHXWHPYGOE-YBJXWWIWSA-N
• XLogP: 12.08
• TPSA: 405.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1817.71
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

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 (1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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 (1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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 158461747) is (1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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 (1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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 (1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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 C[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)c(N2CCNCC2)c1.Cc1nccnc1-c1nc2c3cnn(CCCl)c3nc(N)n2n1.Cc1nccnc1-c1nc2c3cnn(CCN4CCN(c5cc([C@@H](C)O)ccc5F)CC4)c3nc(N)n2n1.Cc1nccnc1-c1nc2c3cnn(CCN4CCN(c5cc([C@@H](C)O[Si](C)(C)C(C)(C)C)ccc5F)CC4)c3nc(N)n2n1.

What is the InChIKey of (1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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 HFGLZHXWHPYGOE-YBJXWWIWSA-N. The full InChI is InChI=1S/C31H42FN11OSi.C25H28FN11O.C18H31FN2OSi.C13H12ClN9/c1-20-26(35-11-10-34-20)27-37-29-23-19-36-42(28(23)38-30(33)43(29)39-27)17-14-40-12-15-41(16-13-40)25-18-22(8-9-24(25)32)21(2)44-45(6,7)31(3,4)5;1-15-21(29-6-5-28-15)22-31-24-18-14-30-36(23(18)32-25(27)37(24)33-22)12-9-34-7-10-35(11-8-34)20-13-17(16(2)38)3-4-19(20)26;1-14(22-23(5,6)18(2,3)4)15-7-8-16(19)17(13-15)21-11-9-20-10-12-21;1-7-9(17-4-3-16-7)10-19-12-8-6-18-22(5-2-14)11(8)20-13(15)23(12)21-10/h8-11,18-19,21H,12-17H2,1-7H3,(H2,33,38);3-6,13-14,16,38H,7-12H2,1-2H3,(H2,27,32);7-8,13-14,20H,9-12H2,1-6H3;3-4,6H,2,5H2,1H3,(H2,15,20)/t21-;16-;14-;/m111./s1.

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

(1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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 1817.71 g/mol, XLogP of 12.08, 21 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-[4-[2-[7-amino-4-(3-methylpyrazin-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-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;tert-butyl-[(1R)-1-(4-fluoro-3-piperazin-1-ylphenyl)ethoxy]-dimethylsilane;10-(2-chloroethyl)-4-(3-methylpyrazin-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 158461747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).