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

C27H31FN10O3 — CID 146467909

IUPAC2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide
SMILESNCC(=O)NCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C27H31FN10O3/c28-20-14-18(40-13-5-31-25(39)16-29)3-4-22(20)36-9-6-35(7-10-36)8-11-37-26-19(17-32-37)23-15-21(24-2-1-12-41-24)34-38(23)27(30)33-26/h1-4,12,14-15,17H,5-11,13,16,29H2,(H2,30,33)(H,31,39)
InChIKeyXXEDKKXGDPWELR-UHFFFAOYSA-N
MW562.61 g/mol
LogP1.34
Rot. Bonds10

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

2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide (PubChem CID 146467909) has the molecular formula C27H31FN10O3 and a molecular weight of 562.61 g/mol. Its IUPAC name is 2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide
PubChem CID146467909
Molecular FormulaC27H31FN10O3
Molecular Weight562.61 g/mol
Exact Mass562.26
IUPAC Name2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide
SMILESNCC(=O)NCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C27H31FN10O3/c28-20-14-18(40-13-5-31-25(39)16-29)3-4-22(20)36-9-6-35(7-10-36)8-11-37-26-19(17-32-37)23-15-21(24-2-1-12-41-24)34-38(23)27(30)33-26/h1-4,12,14-15,17H,5-11,13,16,29H2,(H2,30,33)(H,31,39)
InChIKeyXXEDKKXGDPWELR-UHFFFAOYSA-N
XLogP1.34
TPSA158.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide?
The IUPAC name of 2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide (CID 146467909) is 2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide.
What is the SMILES notation for 2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide?
The canonical SMILES for 2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide is NCC(=O)NCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1.
What is the InChIKey of 2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide?
The InChIKey is XXEDKKXGDPWELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN10O3/c28-20-14-18(40-13-5-31-25(39)16-29)3-4-22(20)36-9-6-35(7-10-36)8-11-37-26-19(17-32-37)23-15-21(24-2-1-12-41-24)34-38(23)27(30)33-26/h1-4,12,14-15,17H,5-11,13,16,29H2,(H2,30,33)(H,31,39).
What are the key properties of 2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide?
2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide has a molecular weight of 562.61 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[4-[4-[2-[8-amino-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]acetamide is sourced from PubChem (CID 146467909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).