amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate

C26H23FN4O4S — CID 72590273

IUPACamino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate
SMILESCOc1cc(-c2ccccc2S(=O)ON)ccc1NC(=O)C(F)=C(C)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C26H23FN4O4S/c1-15(17-8-7-16-11-12-30-25(28)20(16)13-17)24(27)26(32)31-21-10-9-18(14-22(21)34-2)19-5-3-4-6-23(19)36(33)35-29/h3-14H,29H2,1-2H3,(H2,28,30)(H,31,32)
InChIKeyVFDITDIVDXLBTM-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.74
Rot. Bonds7

About amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate

amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate (PubChem CID 72590273) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate.

Molecular Properties

Compound Nameamino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate
PubChem CID72590273
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Nameamino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate
SMILESCOc1cc(-c2ccccc2S(=O)ON)ccc1NC(=O)C(F)=C(C)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C26H23FN4O4S/c1-15(17-8-7-16-11-12-30-25(28)20(16)13-17)24(27)26(32)31-21-10-9-18(14-22(21)34-2)19-5-3-4-6-23(19)36(33)35-29/h3-14H,29H2,1-2H3,(H2,28,30)(H,31,32)
InChIKeyVFDITDIVDXLBTM-UHFFFAOYSA-N
XLogP4.74
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate?
The IUPAC name of amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate (CID 72590273) is amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate.
What is the SMILES notation for amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate?
The canonical SMILES for amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate is COc1cc(-c2ccccc2S(=O)ON)ccc1NC(=O)C(F)=C(C)c1ccc2ccnc(N)c2c1.
What is the InChIKey of amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate?
The InChIKey is VFDITDIVDXLBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-15(17-8-7-16-11-12-30-25(28)20(16)13-17)24(27)26(32)31-21-10-9-18(14-22(21)34-2)19-5-3-4-6-23(19)36(33)35-29/h3-14H,29H2,1-2H3,(H2,28,30)(H,31,32).
What are the key properties of amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate?
amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate has a molecular weight of 506.56 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate is sourced from PubChem (CID 72590273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).