7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

C25H28FN9O4S — CID 166802537

About 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (PubChem CID 166802537) has the molecular formula C25H28FN9O4S and a molecular weight of 569.62 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.

Molecular Properties

• Compound Name: 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
• PubChem CID: 166802537
• Molecular Formula: C25H28FN9O4S
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.20
• IUPAC Name: 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
• SMILES: NCC(O)COc1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
• InChI: InChI=1S/C25H28FN9O4S/c26-17-12-16(39-14-15(36)13-27)3-4-18(17)33-8-5-32(6-9-33)7-10-34-22-20(40-25(34)37)23-29-21(19-2-1-11-38-19)31-35(23)24(28)30-22/h1-4,11-12,15,36H,5-10,13-14,27H2,(H2,28,30)
• InChIKey: BPAQGOPQGWNTIF-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 166.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

The IUPAC name of 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (CID 166802537) is 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.

What is the SMILES notation for 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

The canonical SMILES for 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is NCC(O)COc1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1.

What is the InChIKey of 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

The InChIKey is BPAQGOPQGWNTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN9O4S/c26-17-12-16(39-14-15(36)13-27)3-4-18(17)33-8-5-32(6-9-33)7-10-34-22-20(40-25(34)37)23-29-21(19-2-1-11-38-19)31-35(23)24(28)30-22/h1-4,11-12,15,36H,5-10,13-14,27H2,(H2,28,30).

What are the key properties of 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?

7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one has a molecular weight of 569.62 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is sourced from PubChem (CID 166802537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).