1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol

C24H25F2N9O2 — CID 59295803

IUPAC1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol
SMILESCC(O)c1ccc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1F
InChIInChI=1S/C24H25F2N9O2/c1-14(36)15-4-5-17(25)20(19(15)26)33-9-6-32(7-10-33)8-11-34-22-16(13-28-34)23-29-21(18-3-2-12-37-18)31-35(23)24(27)30-22/h2-5,12-14,36H,6-11H2,1H3,(H2,27,30)
InChIKeyDUIVDYNEUPODMN-UHFFFAOYSA-N
MW509.52 g/mol
LogP2.47
Rot. Bonds6

About 1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol

1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol (PubChem CID 59295803) has the molecular formula C24H25F2N9O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is 1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol.

Molecular Properties

Compound Name1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol
PubChem CID59295803
Molecular FormulaC24H25F2N9O2
Molecular Weight509.52 g/mol
Exact Mass509.21
IUPAC Name1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol
SMILESCC(O)c1ccc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1F
InChIInChI=1S/C24H25F2N9O2/c1-14(36)15-4-5-17(25)20(19(15)26)33-9-6-32(7-10-33)8-11-34-22-16(13-28-34)23-29-21(18-3-2-12-37-18)31-35(23)24(27)30-22/h2-5,12-14,36H,6-11H2,1H3,(H2,27,30)
InChIKeyDUIVDYNEUPODMN-UHFFFAOYSA-N
XLogP2.47
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol?
The IUPAC name of 1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol (CID 59295803) is 1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol.
What is the SMILES notation for 1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol?
The canonical SMILES for 1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol is CC(O)c1ccc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1F.
What is the InChIKey of 1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol?
The InChIKey is DUIVDYNEUPODMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N9O2/c1-14(36)15-4-5-17(25)20(19(15)26)33-9-6-32(7-10-33)8-11-34-22-16(13-28-34)23-29-21(18-3-2-12-37-18)31-35(23)24(27)30-22/h2-5,12-14,36H,6-11H2,1H3,(H2,27,30).
What are the key properties of 1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol?
1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol has a molecular weight of 509.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[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]piperazin-1-yl]-2,4-difluorophenyl]ethanol is sourced from PubChem (CID 59295803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).