2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone

C32H33F2N9O4 — CID 146328088

IUPAC2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone
SMILESCOCCOc1cc(F)c(N2CCN(C(=O)C(c3ccccc3)N3NC(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F
InChIInChI=1S/C32H33F2N9O4/c1-19-26-29-36-28(24-9-6-14-46-24)39-43(29)32(35)37-30(26)42(38-19)27(20-7-4-3-5-8-20)31(44)41-12-10-40(11-13-41)23-17-22(34)25(18-21(23)33)47-16-15-45-2/h3-9,14,17-19,27,38H,10-13,15-16H2,1-2H3,(H2,35,37)
InChIKeyUBWXVJVQDHBZSU-UHFFFAOYSA-N
MW645.67 g/mol
LogP3.75
Rot. Bonds9

About 2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone

2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 146328088) has the molecular formula C32H33F2N9O4 and a molecular weight of 645.67 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone
PubChem CID146328088
Molecular FormulaC32H33F2N9O4
Molecular Weight645.67 g/mol
Exact Mass645.26
IUPAC Name2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone
SMILESCOCCOc1cc(F)c(N2CCN(C(=O)C(c3ccccc3)N3NC(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F
InChIInChI=1S/C32H33F2N9O4/c1-19-26-29-36-28(24-9-6-14-46-24)39-43(29)32(35)37-30(26)42(38-19)27(20-7-4-3-5-8-20)31(44)41-12-10-40(11-13-41)23-17-22(34)25(18-21(23)33)47-16-15-45-2/h3-9,14,17-19,27,38H,10-13,15-16H2,1-2H3,(H2,35,37)
InChIKeyUBWXVJVQDHBZSU-UHFFFAOYSA-N
XLogP3.75
TPSA139.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.67
LogP ≤ 53.75
H-Bond Donors ≤ 52
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-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]propan-1-one
CID 146327628
5-amino-3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56944262
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]-2-phenyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone
CID 146328125
2-[5-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-2-methylpropanoic acid
CID 146467616
10-[2-[4-[2,4-difluoro-5-[2-[(S)-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 146467278
2-[5-[4-[2-[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]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]-2-methylpropanoic acid;hydrochloride
CID 135346945
2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 146328084
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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-1-one
CID 146328057
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 146328048
3-[5-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol
CID 146467577
7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]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 135346849
4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
CID 146467244

Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone (CID 146328088) is 2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone is COCCOc1cc(F)c(N2CCN(C(=O)C(c3ccccc3)N3NC(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1F.
What is the InChIKey of 2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is UBWXVJVQDHBZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N9O4/c1-19-26-29-36-28(24-9-6-14-46-24)39-43(29)32(35)37-30(26)42(38-19)27(20-7-4-3-5-8-20)31(44)41-12-10-40(11-13-41)23-17-22(34)25(18-21(23)33)47-16-15-45-2/h3-9,14,17-19,27,38H,10-13,15-16H2,1-2H3,(H2,35,37).
What are the key properties of 2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone?
2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 645.67 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-4-(furan-2-yl)-12-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]-1-[4-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 146328088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).