7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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

C26H26FN11O3S — CID 135346795

IUPAC7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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
SMILESCn1cnc(COc2ccc(N3CCN(CCn4c(=O)sc5c4nc(N)n4nc(-c6ccco6)nc54)CC3)c(F)c2)n1
InChIInChI=1S/C26H26FN11O3S/c1-34-15-29-20(32-34)14-41-16-4-5-18(17(27)13-16)36-9-6-35(7-10-36)8-11-37-23-21(42-26(37)39)24-30-22(19-3-2-12-40-19)33-38(24)25(28)31-23/h2-5,12-13,15H,6-11,14H2,1H3,(H2,28,31)
InChIKeyMEMMPPJROMHTBP-UHFFFAOYSA-N
MW591.63 g/mol
LogP2.01
Rot. Bonds8

About 7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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

7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 (PubChem CID 135346795) has the molecular formula C26H26FN11O3S and a molecular weight of 591.63 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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.

Molecular Properties

Compound Name7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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
PubChem CID135346795
Molecular FormulaC26H26FN11O3S
Molecular Weight591.63 g/mol
Exact Mass591.19
IUPAC Name7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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
SMILESCn1cnc(COc2ccc(N3CCN(CCn4c(=O)sc5c4nc(N)n4nc(-c6ccco6)nc54)CC3)c(F)c2)n1
InChIInChI=1S/C26H26FN11O3S/c1-34-15-29-20(32-34)14-41-16-4-5-18(17(27)13-16)36-9-6-35(7-10-36)8-11-37-23-21(42-26(37)39)24-30-22(19-3-2-12-40-19)33-38(24)25(28)31-23/h2-5,12-13,15H,6-11,14H2,1H3,(H2,28,31)
InChIKeyMEMMPPJROMHTBP-UHFFFAOYSA-N
XLogP2.01
TPSA150.66 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 with MolForge

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Related Compounds

7-amino-10-[2-[4-[2-fluoro-4-(2-piperazin-1-ylethoxy)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 139465499
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
2-[4-[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]-3-fluorophenoxy]-2-methylpropanal
CID 167074277
2-[4-[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]-3-fluorophenoxy]-N-[2-(methylamino)ethyl]acetamide
CID 135346623
7-amino-10-[2-[4-[2-fluoro-4-(thian-4-yloxy)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 146510333
7-amino-10-[2-[4-(2-fluoro-4-piperidin-4-yloxyphenyl)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;hydrochloride
CID 139465535
2-[[4-[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]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid
CID 135346626
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
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
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-[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-fluoro-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 167282199
7-amino-10-[2-[4-[2,4-difluoro-5-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]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;hydrochloride
CID 139465528

Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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?
The IUPAC name of 7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 135346795) is 7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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.
What is the SMILES notation for 7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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?
The canonical SMILES for 7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 is Cn1cnc(COc2ccc(N3CCN(CCn4c(=O)sc5c4nc(N)n4nc(-c6ccco6)nc54)CC3)c(F)c2)n1.
What is the InChIKey of 7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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?
The InChIKey is MEMMPPJROMHTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN11O3S/c1-34-15-29-20(32-34)14-41-16-4-5-18(17(27)13-16)36-9-6-35(7-10-36)8-11-37-23-21(42-26(37)39)24-30-22(19-3-2-12-40-19)33-38(24)25(28)31-23/h2-5,12-13,15H,6-11,14H2,1H3,(H2,28,31).
What are the key properties of 7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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?
7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 has a molecular weight of 591.63 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]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 is sourced from PubChem (CID 135346795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).