2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C51H58F4N18O9S3 — CID 158373449

About 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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 158373449) has the molecular formula C51H58F4N18O9S3 and a molecular weight of 1239.33 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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: 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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: 158373449
• Molecular Formula: C51H58F4N18O9S3
• Molecular Weight: 1239.33 g/mol
• Exact Mass: 1238.37
• IUPAC Name: 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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: CS(=O)(=O)OCCn1ncc2c1nc(N)n1nc(-c3ccco3)nc21.C[S@@](=O)CCOc1cc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F.C[S@@](=O)CCOc1cc(N2CCNCC2)c(F)cc1F
• InChI: InChI=1S/C25H27F2N9O3S.C13H18F2N2O2S.C13H13N7O4S/c1-40(37)12-11-39-21-14-19(17(26)13-18(21)27)34-7-4-33(5-8-34)6-9-35-23-16(15-29-35)24-30-22(20-3-2-10-38-20)32-36(24)25(28)31-23;1-20(18)7-6-19-13-9-12(10(14)8-11(13)15)17-4-2-16-3-5-17;1-25(21,22)24-6-4-19-11-8(7-15-19)12-16-10(9-3-2-5-23-9)18-20(12)13(14)17-11/h2-3,10,13-15H,4-9,11-12H2,1H3,(H2,28,31);8-9,16H,2-7H2,1H3;2-3,5,7H,4,6H2,1H3,(H2,14,17)/t40-;20-;/m11./s1
• InChIKey: GUXDPRQVZQFCOA-MYXWQXKJSA-N
• XLogP: 3.60
• TPSA: 317.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1239.33
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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 158373449) is 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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 CS(=O)(=O)OCCn1ncc2c1nc(N)n1nc(-c3ccco3)nc21.C[S@@](=O)CCOc1cc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F.C[S@@](=O)CCOc1cc(N2CCNCC2)c(F)cc1F.

What is the InChIKey of 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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 GUXDPRQVZQFCOA-MYXWQXKJSA-N. The full InChI is InChI=1S/C25H27F2N9O3S.C13H18F2N2O2S.C13H13N7O4S/c1-40(37)12-11-39-21-14-19(17(26)13-18(21)27)34-7-4-33(5-8-34)6-9-35-23-16(15-29-35)24-30-22(20-3-2-10-38-20)32-36(24)25(28)31-23;1-20(18)7-6-19-13-9-12(10(14)8-11(13)15)17-4-2-16-3-5-17;1-25(21,22)24-6-4-19-11-8(7-15-19)12-16-10(9-3-2-5-23-9)18-20(12)13(14)17-11/h2-3,10,13-15H,4-9,11-12H2,1H3,(H2,28,31);8-9,16H,2-7H2,1H3;2-3,5,7H,4,6H2,1H3,(H2,14,17)/t40-;20-;/m11./s1.

What are the key properties of 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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 1239.33 g/mol, XLogP of 3.60, 19 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-amino-4-(furan-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 methanesulfonate;1-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazine;10-[2-[4-[2,4-difluoro-5-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-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 158373449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).