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

C25H21FN4O4S — CID 72590274

IUPACamino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate
SMILESCC(=C(F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1O)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C25H21FN4O4S/c1-14(16-7-6-15-10-11-29-24(27)19(15)12-16)23(26)25(32)30-20-9-8-17(13-21(20)31)18-4-2-3-5-22(18)35(33)34-28/h2-13,31H,28H2,1H3,(H2,27,29)(H,30,32)
InChIKeyXDVHZXRZKAQGEY-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.44
Rot. Bonds6

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

amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate (PubChem CID 72590274) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate.

Molecular Properties

Compound Nameamino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate
PubChem CID72590274
Molecular FormulaC25H21FN4O4S
Molecular Weight492.53 g/mol
Exact Mass492.13
IUPAC Nameamino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate
SMILESCC(=C(F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1O)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C25H21FN4O4S/c1-14(16-7-6-15-10-11-29-24(27)19(15)12-16)23(26)25(32)30-20-9-8-17(13-21(20)31)18-4-2-3-5-22(18)35(33)34-28/h2-13,31H,28H2,1H3,(H2,27,29)(H,30,32)
InChIKeyXDVHZXRZKAQGEY-UHFFFAOYSA-N
XLogP4.44
TPSA140.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate
CID 59895111
amino 2-[4-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate;amino 2-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate;amino 2-[4-[[(E)-3-(3-carbamimidoylphenyl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate;amino 2-[4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate
CID 172931230
amino 2-[3-bromo-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate
CID 21341391
amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate
CID 21341394
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide
CID 152758194
2-(1-aminoisoquinolin-7-yl)oxy-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10114682
1-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenylisoquinoline-7-carboxamide
CID 18468744
N-[(1-amino-6-methylisoquinolin-7-yl)methyl]-7-(2-fluorophenyl)-9,10-dihydroanthracene-2-carboxamide
CID 135219188
3-(1-aminoisoquinolin-7-yl)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 54112183
methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate
CID 67960992
2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560902
N-[(1-aminoisoquinolin-6-yl)methyl]-5-(2-methoxyphenyl)pyridine-3-carboxamide;methane
CID 167652755

Frequently Asked Questions

What is the IUPAC name of amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate?
The IUPAC name of amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate (CID 72590274) is amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate.
What is the SMILES notation for amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate?
The canonical SMILES for amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate is CC(=C(F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1O)c1ccc2ccnc(N)c2c1.
What is the InChIKey of amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate?
The InChIKey is XDVHZXRZKAQGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c1-14(16-7-6-15-10-11-29-24(27)19(15)12-16)23(26)25(32)30-20-9-8-17(13-21(20)31)18-4-2-3-5-22(18)35(33)34-28/h2-13,31H,28H2,1H3,(H2,27,29)(H,30,32).
What are the key properties of amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate?
amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate has a molecular weight of 492.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 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-hydroxyphenyl]benzenesulfinate is sourced from PubChem (CID 72590274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).