2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide

C29H35FN10O4S — CID 167282186

About 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide

2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide (PubChem CID 167282186) has the molecular formula C29H35FN10O4S and a molecular weight of 638.73 g/mol. Its IUPAC name is 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide
• PubChem CID: 167282186
• Molecular Formula: C29H35FN10O4S
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.25
• IUPAC Name: 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide
• SMILES: CNCCN(C)C(=O)COc1ccc(N2CCN(CCCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
• InChI: InChI=1S/C29H35FN10O4S/c1-32-8-11-36(2)23(41)18-44-19-6-7-21(20(30)17-19)38-14-12-37(13-15-38)9-4-10-39-26-24(45-29(39)42)27-33-25(22-5-3-16-43-22)35-40(27)28(31)34-26/h3,5-7,16-17,32H,4,8-15,18H2,1-2H3,(H2,31,34)
• InChIKey: OGIMCNAIOQOABB-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 152.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
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 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

The IUPAC name of 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide (CID 167282186) is 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide.

What is the SMILES notation for 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

The canonical SMILES for 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide is CNCCN(C)C(=O)COc1ccc(N2CCN(CCCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1.

What is the InChIKey of 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

The InChIKey is OGIMCNAIOQOABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN10O4S/c1-32-8-11-36(2)23(41)18-44-19-6-7-21(20(30)17-19)38-14-12-37(13-15-38)9-4-10-39-26-24(45-29(39)42)27-33-25(22-5-3-16-43-22)35-40(27)28(31)34-26/h3,5-7,16-17,32H,4,8-15,18H2,1-2H3,(H2,31,34).

What are the key properties of 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide has a molecular weight of 638.73 g/mol, XLogP of 1.75, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]propyl]piperazin-1-yl]-3-fluorophenoxy]-N-methyl-N-[2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 167282186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).