amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate

C24H20FN5O3S — CID 59895111

IUPACamino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cn1)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C24H20FN5O3S/c1-14(16-7-6-15-10-11-28-23(26)19(15)12-16)22(25)24(31)30-21-9-8-17(13-29-21)18-4-2-3-5-20(18)34(32)33-27/h2-13H,27H2,1H3,(H2,26,28)(H,29,30,31)/b22-14+
InChIKeyZKXXFWGCEYUJAT-HYARGMPZSA-N
MW477.52 g/mol
LogP4.13
Rot. Bonds6

About amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate

amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate (PubChem CID 59895111) has the molecular formula C24H20FN5O3S and a molecular weight of 477.52 g/mol. Its IUPAC name is amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate.

Molecular Properties

Compound Nameamino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate
PubChem CID59895111
Molecular FormulaC24H20FN5O3S
Molecular Weight477.52 g/mol
Exact Mass477.13
IUPAC Nameamino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cn1)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C24H20FN5O3S/c1-14(16-7-6-15-10-11-28-23(26)19(15)12-16)22(25)24(31)30-21-9-8-17(13-29-21)18-4-2-3-5-20(18)34(32)33-27/h2-13H,27H2,1H3,(H2,26,28)(H,29,30,31)/b22-14+
InChIKeyZKXXFWGCEYUJAT-HYARGMPZSA-N
XLogP4.13
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.13
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-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate?
The IUPAC name of amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate (CID 59895111) is amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate.
What is the SMILES notation for amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate?
The canonical SMILES for amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate is C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cn1)c1ccc2ccnc(N)c2c1.
What is the InChIKey of amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate?
The InChIKey is ZKXXFWGCEYUJAT-HYARGMPZSA-N. The full InChI is InChI=1S/C24H20FN5O3S/c1-14(16-7-6-15-10-11-28-23(26)19(15)12-16)22(25)24(31)30-21-9-8-17(13-29-21)18-4-2-3-5-20(18)34(32)33-27/h2-13H,27H2,1H3,(H2,26,28)(H,29,30,31)/b22-14+.
What are the key properties of amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate?
amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate has a molecular weight of 477.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate is sourced from PubChem (CID 59895111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).